Molecule SMILES: OCC1C=CNC1=O
Rotational constants A, B, C (GHz): 3.39667, 1.76555, 1.22347
Dipole moment mu (Debye): 2.625
Isotropic polarizability alpha (Bohr^3): 62.64
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 939.9165
Zero-point vibrational energy (Hartree): 0.119321
Internal energy at 0 K (Hartree): -399.83509
Internal energy at 298.15 K (Hartree): -399.82743
Enthalpy at 298.15 K (Hartree): -399.826486
Free energy at 298.15 K (Hartree): -399.867336
Heat capacity at 298.15 K (cal/mol K): 27.867
Atomization energy at 0 K (kcal/mol): -1497.4247267
Atomization energy at 298.15 K (kcal/mol): -1505.9494364651
Atomization enthalpy at 298.15 K (kcal/mol): -1514.246987972
Atomization free energy at 298.15 K (kcal/mol): -1397.0239142091