Molecule SMILES: CC12CC1C1NC21C=O
Rotational constants A, B, C (GHz): 2.96181, 1.51389, 1.15708
Dipole moment mu (Debye): 2.9601
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 1077.245
Zero-point vibrational energy (Hartree): 0.1467
Internal energy at 0 K (Hartree): -401.881251
Internal energy at 298.15 K (Hartree): -401.873184
Enthalpy at 298.15 K (Hartree): -401.872239
Free energy at 298.15 K (Hartree): -401.913485
Heat capacity at 298.15 K (cal/mol K): 31.482
Atomization energy at 0 K (kcal/mol): -1758.8763515501
Atomization energy at 298.15 K (kcal/mol): -1769.812578402
Atomization enthalpy at 298.15 K (kcal/mol): -1779.887862906
Atomization free energy at 298.15 K (kcal/mol): -1636.225952446