Molecule SMILES: CC12CC([NH2+]1)C2C([O-])=O
Rotational constants A, B, C (GHz): 2.78702, 1.33606, 1.25905
Dipole moment mu (Debye): 6.148
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1087.5342
Zero-point vibrational energy (Hartree): 0.148458
Internal energy at 0 K (Hartree): -439.064975
Internal energy at 298.15 K (Hartree): -439.057118
Enthalpy at 298.15 K (Hartree): -439.056174
Free energy at 298.15 K (Hartree): -439.097448
Heat capacity at 298.15 K (cal/mol K): 30.397
Atomization energy at 0 K (kcal/mol): -1737.4889623031
Atomization energy at 298.15 K (kcal/mol): -1748.5563385361
Atomization enthalpy at 298.15 K (kcal/mol): -1758.632250549
Atomization free energy at 298.15 K (kcal/mol): -1614.732514178