Molecule SMILES: CC12N=COC1C1CC21
Rotational constants A, B, C (GHz): 2.34841, 2.17282, 1.60338
Dipole moment mu (Debye): 1.6872
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 912.3773
Zero-point vibrational energy (Hartree): 0.149215
Internal energy at 0 K (Hartree): -401.936022
Internal energy at 298.15 K (Hartree): -401.928902
Enthalpy at 298.15 K (Hartree): -401.927958
Free energy at 298.15 K (Hartree): -401.967112
Heat capacity at 298.15 K (cal/mol K): 28.966
Atomization energy at 0 K (kcal/mol): -1793.245646989
Atomization energy at 298.15 K (kcal/mol): -1804.776124864
Atomization enthalpy at 298.15 K (kcal/mol): -1814.852036877
Atomization free energy at 298.15 K (kcal/mol): -1669.877377589