Molecule SMILES: CN=C1C=NOC(O)=C1
Rotational constants A, B, C (GHz): 3.96425, 1.13242, 0.88572
Dipole moment mu (Debye): 1.4847
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.1621
Electronic spatial extent r2 (Bohr^2): 1246.7196
Zero-point vibrational energy (Hartree): 0.111388
Internal energy at 0 K (Hartree): -453.918664
Internal energy at 298.15 K (Hartree): -453.910253
Enthalpy at 298.15 K (Hartree): -453.909309
Free energy at 298.15 K (Hartree): -453.953282
Heat capacity at 298.15 K (cal/mol K): 30.175
Atomization energy at 0 K (kcal/mol): -1497.415941574
Atomization energy at 298.15 K (kcal/mol): -1505.46939208
Atomization enthalpy at 298.15 K (kcal/mol): -1513.766316078
Atomization free energy at 298.15 K (kcal/mol): -1395.753835993