Molecule SMILES: OCC1N=COCC1O
Rotational constants A, B, C (GHz): 2.81536, 1.31589, 1.04275
Dipole moment mu (Debye): 2.75
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1156.7191
Zero-point vibrational energy (Hartree): 0.148609
Internal energy at 0 K (Hartree): -476.223563
Internal energy at 298.15 K (Hartree): -476.214901
Enthalpy at 298.15 K (Hartree): -476.213957
Free energy at 298.15 K (Hartree): -476.257212
Heat capacity at 298.15 K (cal/mol K): 31.992
Atomization energy at 0 K (kcal/mol): -1700.3285068321
Atomization energy at 298.15 K (kcal/mol): -1710.890110811
Atomization enthalpy at 298.15 K (kcal/mol): -1720.966022824
Atomization free energy at 298.15 K (kcal/mol): -1578.053985619