Molecule SMILES: OC1C=CN(C=O)C1=O
Rotational constants A, B, C (GHz): 3.33301, 1.28369, 0.96996
Dipole moment mu (Debye): 2.5292
Isotropic polarizability alpha (Bohr^3): 66.36
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0511
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1131.9327
Zero-point vibrational energy (Hartree): 0.100648
Internal energy at 0 K (Hartree): -473.874651
Internal energy at 298.15 K (Hartree): -473.866673
Enthalpy at 298.15 K (Hartree): -473.865729
Free energy at 298.15 K (Hartree): -473.907587
Heat capacity at 298.15 K (cal/mol K): 28.807
Atomization energy at 0 K (kcal/mol): -1482.068326452
Atomization energy at 298.15 K (kcal/mol): -1489.504935611
Atomization enthalpy at 298.15 K (kcal/mol): -1497.208863604
Atomization free energy at 298.15 K (kcal/mol): -1386.088314866