Molecule SMILES: N=C1C=CON=NC1=O
Rotational constants A, B, C (GHz): 2.39717, 1.70425, 1.16608
Dipole moment mu (Debye): 1.8606
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.128
HOMO-LUMO gap (Hartree): 0.1394
Electronic spatial extent r2 (Bohr^2): 1000.1156
Zero-point vibrational energy (Hartree): 0.071175
Internal energy at 0 K (Hartree): -468.711841
Internal energy at 298.15 K (Hartree): -468.704558
Enthalpy at 298.15 K (Hartree): -468.703614
Free energy at 298.15 K (Hartree): -468.743464
Heat capacity at 298.15 K (cal/mol K): 27.481
Atomization energy at 0 K (kcal/mol): -1219.371096237
Atomization energy at 298.15 K (kcal/mol): -1225.466091154
Atomization enthalpy at 298.15 K (kcal/mol): -1231.984027137
Atomization free energy at 298.15 K (kcal/mol): -1135.57793694