Molecule SMILES: O=COCC1CN1C=O
Rotational constants A, B, C (GHz): 2.93655, 0.91746, 0.73854
Dipole moment mu (Debye): 4.3179
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1458.2745
Zero-point vibrational energy (Hartree): 0.122356
Internal energy at 0 K (Hartree): -475.029134
Internal energy at 298.15 K (Hartree): -475.020059
Enthalpy at 298.15 K (Hartree): -475.019114
Free energy at 298.15 K (Hartree): -475.064781
Heat capacity at 298.15 K (cal/mol K): 30.652
Atomization energy at 0 K (kcal/mol): -1578.6651793851
Atomization energy at 298.15 K (kcal/mol): -1587.1905166591
Atomization enthalpy at 298.15 K (kcal/mol): -1596.079809153
Atomization free energy at 298.15 K (kcal/mol): -1471.015382926