Molecule SMILES: OC(C=O)C1=NON=C1
Rotational constants A, B, C (GHz): 3.94662, 1.06917, 0.95478
Dipole moment mu (Debye): 1.8287
Isotropic polarizability alpha (Bohr^3): 60.05
HOMO energy (Hartree): -0.2908
LUMO energy (Hartree): -0.0668
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1166.9087
Zero-point vibrational energy (Hartree): 0.08804
Internal energy at 0 K (Hartree): -489.840058
Internal energy at 298.15 K (Hartree): -489.832414
Enthalpy at 298.15 K (Hartree): -489.83147
Free energy at 298.15 K (Hartree): -489.873495
Heat capacity at 298.15 K (cal/mol K): 26.907
Atomization energy at 0 K (kcal/mol): -1311.7567362711
Atomization energy at 298.15 K (kcal/mol): -1318.513753183
Atomization enthalpy at 298.15 K (kcal/mol): -1325.624685171
Atomization free energy at 298.15 K (kcal/mol): -1222.468480661