Molecule SMILES: OC1C2C1C(=N)N2C=O
Rotational constants A, B, C (GHz): 2.55497, 1.57738, 1.31128
Dipole moment mu (Debye): 4.4225
Isotropic polarizability alpha (Bohr^3): 68.25
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 995.0099
Zero-point vibrational energy (Hartree): 0.112179
Internal energy at 0 K (Hartree): -453.925059
Internal energy at 298.15 K (Hartree): -453.917037
Enthalpy at 298.15 K (Hartree): -453.916093
Free energy at 298.15 K (Hartree): -453.957915
Heat capacity at 298.15 K (cal/mol K): 29.376
Atomization energy at 0 K (kcal/mol): -1501.428861629
Atomization energy at 298.15 K (kcal/mol): -1509.7264131361
Atomization enthalpy at 298.15 K (kcal/mol): -1518.023337134
Atomization free energy at 298.15 K (kcal/mol): -1398.66108519