Molecule SMILES: N=C1ON=CC=C1
Rotational constants A, B, C (GHz): 5.68487, 2.91759, 1.92807
Dipole moment mu (Debye): 3.1934
Isotropic polarizability alpha (Bohr^3): 56.93
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0784
HOMO-LUMO gap (Hartree): 0.1649
Electronic spatial extent r2 (Bohr^2): 606.5501
Zero-point vibrational energy (Hartree): 0.079767
Internal energy at 0 K (Hartree): -339.414779
Internal energy at 298.15 K (Hartree): -339.409375
Enthalpy at 298.15 K (Hartree): -339.408431
Free energy at 298.15 K (Hartree): -339.444001
Heat capacity at 298.15 K (cal/mol K): 20.077
Atomization energy at 0 K (kcal/mol): -1125.938143682
Atomization energy at 298.15 K (kcal/mol): -1132.323675266
Atomization enthalpy at 298.15 K (kcal/mol): -1138.249870262
Atomization free energy at 298.15 K (kcal/mol): -1052.771221791