Molecule SMILES: OC1CN=COC1C=O
Rotational constants A, B, C (GHz): 3.05813, 1.35489, 1.12197
Dipole moment mu (Debye): 1.7832
Isotropic polarizability alpha (Bohr^3): 65.15
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1075.4908
Zero-point vibrational energy (Hartree): 0.123743
Internal energy at 0 K (Hartree): -475.030811
Internal energy at 298.15 K (Hartree): -475.022429
Enthalpy at 298.15 K (Hartree): -475.021485
Free energy at 298.15 K (Hartree): -475.06436
Heat capacity at 298.15 K (cal/mol K): 30.07
Atomization energy at 0 K (kcal/mol): -1579.7175119781
Atomization energy at 298.15 K (kcal/mol): -1588.677712989
Atomization enthalpy at 298.15 K (kcal/mol): -1597.567632992
Atomization free energy at 298.15 K (kcal/mol): -1470.751201637