Molecule SMILES: OC(C=O)C1=NOC=C1
Rotational constants A, B, C (GHz): 3.87888, 1.06543, 0.96548
Dipole moment mu (Debye): 1.4109
Isotropic polarizability alpha (Bohr^3): 63.78
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1182.3906
Zero-point vibrational energy (Hartree): 0.100179
Internal energy at 0 K (Hartree): -473.817377
Internal energy at 298.15 K (Hartree): -473.809603
Enthalpy at 298.15 K (Hartree): -473.808658
Free energy at 298.15 K (Hartree): -473.850963
Heat capacity at 298.15 K (cal/mol K): 27.804
Atomization energy at 0 K (kcal/mol): -1446.1283759861
Atomization energy at 298.15 K (kcal/mol): -1453.692996981
Atomization enthalpy at 298.15 K (kcal/mol): -1461.396297465
Atomization free energy at 298.15 K (kcal/mol): -1350.55624525