Molecule SMILES: OC1C2N=COCC12O
Rotational constants A, B, C (GHz): 2.3828, 1.73912, 1.53573
Dipole moment mu (Debye): 2.5994
Isotropic polarizability alpha (Bohr^3): 64.66
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 932.1142
Zero-point vibrational energy (Hartree): 0.12462
Internal energy at 0 K (Hartree): -474.997413
Internal energy at 298.15 K (Hartree): -474.9896
Enthalpy at 298.15 K (Hartree): -474.988656
Free energy at 298.15 K (Hartree): -475.029229
Heat capacity at 298.15 K (cal/mol K): 30.399
Atomization energy at 0 K (kcal/mol): -1558.759966396
Atomization energy at 298.15 K (kcal/mol): -1568.077220028
Atomization enthalpy at 298.15 K (kcal/mol): -1576.967140031
Atomization free energy at 298.15 K (kcal/mol): -1448.706182958