Molecule SMILES: O=C1C=CON=N1
Rotational constants A, B, C (GHz): 3.39649, 1.53689, 1.06158
Dipole moment mu (Debye): 3.3067
Isotropic polarizability alpha (Bohr^3): 46.55
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 965.3567
Zero-point vibrational energy (Hartree): 0.049003
Internal energy at 0 K (Hartree): -375.430225
Internal energy at 298.15 K (Hartree): -375.421157
Enthalpy at 298.15 K (Hartree): -375.420213
Free energy at 298.15 K (Hartree): -375.469933
Heat capacity at 298.15 K (cal/mol K): 24.943
Atomization energy at 0 K (kcal/mol): -999.297414847
Atomization energy at 298.15 K (kcal/mol): -1001.606020458
Atomization enthalpy at 298.15 K (kcal/mol): -1006.346223444
Atomization free energy at 298.15 K (kcal/mol): -945.8254904301