Molecule SMILES: COC1CC(=O)C(=N)O1
Rotational constants A, B, C (GHz): 2.89208, 1.2966, 1.02279
Dipole moment mu (Debye): 4.9602
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0685
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1167.5797
Zero-point vibrational energy (Hartree): 0.123439
Internal energy at 0 K (Hartree): -475.04627
Internal energy at 298.15 K (Hartree): -475.037819
Enthalpy at 298.15 K (Hartree): -475.036875
Free energy at 298.15 K (Hartree): -475.080195
Heat capacity at 298.15 K (cal/mol K): 30.31
Atomization energy at 0 K (kcal/mol): -1589.4181736091
Atomization energy at 298.15 K (kcal/mol): -1598.3350764991
Atomization enthalpy at 298.15 K (kcal/mol): -1607.2249965021
Atomization free energy at 298.15 K (kcal/mol): -1480.6878066521