Molecule SMILES: CC12CC1([NH2+]C2)C([O-])=O
Rotational constants A, B, C (GHz): 2.47027, 1.53083, 1.22223
Dipole moment mu (Debye): 4.8631
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1078.4597
Zero-point vibrational energy (Hartree): 0.148093
Internal energy at 0 K (Hartree): -439.09095
Internal energy at 298.15 K (Hartree): -439.082578
Enthalpy at 298.15 K (Hartree): -439.081633
Free energy at 298.15 K (Hartree): -439.123933
Heat capacity at 298.15 K (cal/mol K): 31.804
Atomization energy at 0 K (kcal/mol): -1753.7885085781
Atomization energy at 298.15 K (kcal/mol): -1764.5327176761
Atomization enthalpy at 298.15 K (kcal/mol): -1774.60800218
Atomization free energy at 298.15 K (kcal/mol): -1631.3520900431