Molecule SMILES: CC1CN=COC1C=O
Rotational constants A, B, C (GHz): 2.01501, 1.84713, 1.28863
Dipole moment mu (Debye): 3.8002
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1049.6884
Zero-point vibrational energy (Hartree): 0.147624
Internal energy at 0 K (Hartree): -439.104389
Internal energy at 298.15 K (Hartree): -439.095914
Enthalpy at 298.15 K (Hartree): -439.09497
Free energy at 298.15 K (Hartree): -439.137752
Heat capacity at 298.15 K (cal/mol K): 31.109
Atomization energy at 0 K (kcal/mol): -1762.2216020291
Atomization energy at 298.15 K (kcal/mol): -1772.9011777
Atomization enthalpy at 298.15 K (kcal/mol): -1782.977089713
Atomization free energy at 298.15 K (kcal/mol): -1640.023636914