Molecule SMILES: N=C1OC(=O)NC=N1
Rotational constants A, B, C (GHz): 4.05236, 2.12156, 1.39252
Dipole moment mu (Debye): 3.9379
Isotropic polarizability alpha (Bohr^3): 56.4
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): -0.0598
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 788.7318
Zero-point vibrational energy (Hartree): 0.07427
Internal energy at 0 K (Hartree): -430.782444
Internal energy at 298.15 K (Hartree): -430.776268
Enthalpy at 298.15 K (Hartree): -430.775324
Free energy at 298.15 K (Hartree): -430.813289
Heat capacity at 298.15 K (cal/mol K): 22.374
Atomization energy at 0 K (kcal/mol): -1167.523165112
Atomization energy at 298.15 K (kcal/mol): -1173.423632239
Atomization enthalpy at 298.15 K (kcal/mol): -1179.349199726
Atomization free energy at 298.15 K (kcal/mol): -1092.368922218