Molecule SMILES: OC1COC1=NCC=O
Rotational constants A, B, C (GHz): 4.62651, 0.73235, 0.65873
Dipole moment mu (Debye): 3.4647
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1622.9514
Zero-point vibrational energy (Hartree): 0.12151
Internal energy at 0 K (Hartree): -475.008833
Internal energy at 298.15 K (Hartree): -474.999451
Enthalpy at 298.15 K (Hartree): -474.998507
Free energy at 298.15 K (Hartree): -475.045127
Heat capacity at 298.15 K (cal/mol K): 31.567
Atomization energy at 0 K (kcal/mol): -1565.926119176
Atomization energy at 298.15 K (kcal/mol): -1574.258811187
Atomization enthalpy at 298.15 K (kcal/mol): -1583.14873119
Atomization free energy at 298.15 K (kcal/mol): -1458.68232104