Molecule SMILES: CC12CC1C1C(C=O)N21
Rotational constants A, B, C (GHz): 2.80777, 1.45164, 1.30465
Dipole moment mu (Debye): 2.8071
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 1056.2113
Zero-point vibrational energy (Hartree): 0.145452
Internal energy at 0 K (Hartree): -401.859617
Internal energy at 298.15 K (Hartree): -401.851246
Enthalpy at 298.15 K (Hartree): -401.850302
Free energy at 298.15 K (Hartree): -401.892905
Heat capacity at 298.15 K (cal/mol K): 31.589
Atomization energy at 0 K (kcal/mol): -1745.3008218441
Atomization energy at 298.15 K (kcal/mol): -1756.0462859601
Atomization enthalpy at 298.15 K (kcal/mol): -1766.122197973
Atomization free energy at 298.15 K (kcal/mol): -1623.3118172261