Molecule SMILES: CC12CC(C1)([NH2+]2)C([O-])=O
Rotational constants A, B, C (GHz): 3.93219, 1.12086, 1.02028
Dipole moment mu (Debye): 10.9386
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.1902
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1202.3741
Zero-point vibrational energy (Hartree): 0.147576
Internal energy at 0 K (Hartree): -439.028975
Internal energy at 298.15 K (Hartree): -439.020446
Enthalpy at 298.15 K (Hartree): -439.019502
Free energy at 298.15 K (Hartree): -439.062811
Heat capacity at 298.15 K (cal/mol K): 31.973
Atomization energy at 0 K (kcal/mol): -1714.8986383031
Atomization energy at 298.15 K (kcal/mol): -1725.5443284881
Atomization enthalpy at 298.15 K (kcal/mol): -1735.620240501
Atomization free energy at 298.15 K (kcal/mol): -1592.997484945