Molecule SMILES: CC1CN=COC1=O
Rotational constants A, B, C (GHz): 2.9302, 2.30466, 1.62829
Dipole moment mu (Debye): 2.1837
Isotropic polarizability alpha (Bohr^3): 61.32
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 810.8248
Zero-point vibrational energy (Hartree): 0.119827
Internal energy at 0 K (Hartree): -399.847998
Internal energy at 298.15 K (Hartree): -399.840856
Enthalpy at 298.15 K (Hartree): -399.839911
Free energy at 298.15 K (Hartree): -399.879466
Heat capacity at 298.15 K (cal/mol K): 26.171
Atomization energy at 0 K (kcal/mol): -1505.5246128721
Atomization energy at 298.15 K (kcal/mol): -1514.374372299
Atomization enthalpy at 298.15 K (kcal/mol): -1522.671296297
Atomization free energy at 298.15 K (kcal/mol): -1404.635598379