Molecule SMILES: C1CN=COCOC1=O
Rotational constants A, B, C (GHz): 2.2748, 1.94538, 1.3536
Dipole moment mu (Debye): 1.5037
Isotropic polarizability alpha (Bohr^3): 65.31
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 959.1566
Zero-point vibrational energy (Hartree): 0.125428
Internal energy at 0 K (Hartree): -475.043637
Internal energy at 298.15 K (Hartree): -475.03607
Enthalpy at 298.15 K (Hartree): -475.035126
Free energy at 298.15 K (Hartree): -475.075803
Heat capacity at 298.15 K (cal/mol K): 28.453
Atomization energy at 0 K (kcal/mol): -1587.765942412
Atomization energy at 298.15 K (kcal/mol): -1597.237563258
Atomization enthalpy at 298.15 K (kcal/mol): -1606.127483261
Atomization free energy at 298.15 K (kcal/mol): -1477.931787124