Molecule SMILES: CC12CC1C([NH2+]2)C([O-])=O
Rotational constants A, B, C (GHz): 3.22397, 1.21187, 1.04143
Dipole moment mu (Debye): 5.3123
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1183.0535
Zero-point vibrational energy (Hartree): 0.147954
Internal energy at 0 K (Hartree): -439.08804
Internal energy at 298.15 K (Hartree): -439.079818
Enthalpy at 298.15 K (Hartree): -439.078874
Free energy at 298.15 K (Hartree): -439.121111
Heat capacity at 298.15 K (cal/mol K): 31.332
Atomization energy at 0 K (kcal/mol): -1751.9624573881
Atomization energy at 298.15 K (kcal/mol): -1762.8007928361
Atomization enthalpy at 298.15 K (kcal/mol): -1772.876704849
Atomization free energy at 298.15 K (kcal/mol): -1629.581259645