Molecule SMILES: N=C1NC(=O)OC=N1
Rotational constants A, B, C (GHz): 4.18782, 2.05836, 1.38005
Dipole moment mu (Debye): 1.9296
Isotropic polarizability alpha (Bohr^3): 55.63
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 793.8273
Zero-point vibrational energy (Hartree): 0.074847
Internal energy at 0 K (Hartree): -430.787166
Internal energy at 298.15 K (Hartree): -430.781112
Enthalpy at 298.15 K (Hartree): -430.780168
Free energy at 298.15 K (Hartree): -430.817736
Heat capacity at 298.15 K (cal/mol K): 22.081
Atomization energy at 0 K (kcal/mol): -1170.48626261
Atomization energy at 298.15 K (kcal/mol): -1176.463285835
Atomization enthalpy at 298.15 K (kcal/mol): -1182.388853322
Atomization free energy at 298.15 K (kcal/mol): -1095.159454741