Molecule SMILES: CC12CC1C1C2N1C=O
Rotational constants A, B, C (GHz): 4.59223, 1.04795, 0.9864
Dipole moment mu (Debye): 3.9043
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1238.6499
Zero-point vibrational energy (Hartree): 0.14625
Internal energy at 0 K (Hartree): -401.885315
Internal energy at 298.15 K (Hartree): -401.87715
Enthalpy at 298.15 K (Hartree): -401.876206
Free energy at 298.15 K (Hartree): -401.917982
Heat capacity at 298.15 K (cal/mol K): 31.309
Atomization energy at 0 K (kcal/mol): -1761.4265481261
Atomization energy at 298.15 K (kcal/mol): -1772.301279096
Atomization enthalpy at 298.15 K (kcal/mol): -1782.377191109
Atomization free energy at 298.15 K (kcal/mol): -1639.0478604191