Molecule SMILES: CC12CC1(C[NH2+]2)C([O-])=O
Rotational constants A, B, C (GHz): 2.48992, 1.53999, 1.22049
Dipole moment mu (Debye): 12.7976
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.1789
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.1663
Electronic spatial extent r2 (Bohr^2): 1071.3665
Zero-point vibrational energy (Hartree): 0.147733
Internal energy at 0 K (Hartree): -439.031735
Internal energy at 298.15 K (Hartree): -439.023187
Enthalpy at 298.15 K (Hartree): -439.022243
Free energy at 298.15 K (Hartree): -439.065002
Heat capacity at 298.15 K (cal/mol K): 32.12
Atomization energy at 0 K (kcal/mol): -1716.6305631431
Atomization energy at 298.15 K (kcal/mol): -1727.2643306571
Atomization enthalpy at 298.15 K (kcal/mol): -1737.34024267
Atomization free energy at 298.15 K (kcal/mol): -1594.372357164