Molecule SMILES: OCCC1N=COC1=O
Rotational constants A, B, C (GHz): 3.35194, 0.9679, 0.79463
Dipole moment mu (Debye): 2.4305
Isotropic polarizability alpha (Bohr^3): 65.59
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1374.6686
Zero-point vibrational energy (Hartree): 0.124257
Internal energy at 0 K (Hartree): -475.061422
Internal energy at 298.15 K (Hartree): -475.052947
Enthalpy at 298.15 K (Hartree): -475.052003
Free energy at 298.15 K (Hartree): -475.09555
Heat capacity at 298.15 K (cal/mol K): 29.989
Atomization energy at 0 K (kcal/mol): -1598.926189977
Atomization energy at 298.15 K (kcal/mol): -1607.828032651
Atomization enthalpy at 298.15 K (kcal/mol): -1616.717952654
Atomization free energy at 298.15 K (kcal/mol): -1490.3232073471