Molecule SMILES: OC1CN=COCC1=O
Rotational constants A, B, C (GHz): 2.28187, 1.68734, 1.39279
Dipole moment mu (Debye): 1.8071
Isotropic polarizability alpha (Bohr^3): 65.35
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 981.0202
Zero-point vibrational energy (Hartree): 0.124352
Internal energy at 0 K (Hartree): -475.025409
Internal energy at 298.15 K (Hartree): -475.017327
Enthalpy at 298.15 K (Hartree): -475.016383
Free energy at 298.15 K (Hartree): -475.058346
Heat capacity at 298.15 K (cal/mol K): 30.013
Atomization energy at 0 K (kcal/mol): -1576.3277083601
Atomization energy at 298.15 K (kcal/mol): -1585.476162071
Atomization enthalpy at 298.15 K (kcal/mol): -1594.366082074
Atomization free energy at 298.15 K (kcal/mol): -1466.977362511