Molecule SMILES: OC1C=CN(C=O)C1=N
Rotational constants A, B, C (GHz): 3.29216, 1.27826, 0.96503
Dipole moment mu (Debye): 0.9873
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1151.086
Zero-point vibrational energy (Hartree): 0.112778
Internal energy at 0 K (Hartree): -453.972259
Internal energy at 298.15 K (Hartree): -453.964106
Enthalpy at 298.15 K (Hartree): -453.963162
Free energy at 298.15 K (Hartree): -454.005592
Heat capacity at 298.15 K (cal/mol K): 29.746
Atomization energy at 0 K (kcal/mol): -1531.0472864291
Atomization energy at 298.15 K (kcal/mol): -1539.262634257
Atomization enthalpy at 298.15 K (kcal/mol): -1547.559558255
Atomization free energy at 298.15 K (kcal/mol): -1428.578831783