Molecule SMILES: CN=C1ON=CC=C1C
Rotational constants A, B, C (GHz): 2.4006, 1.67854, 0.99996
Dipole moment mu (Debye): 2.8091
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0655
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 1164.9238
Zero-point vibrational energy (Hartree): 0.134927
Internal energy at 0 K (Hartree): -417.996827
Internal energy at 298.15 K (Hartree): -417.988112
Enthalpy at 298.15 K (Hartree): -417.987167
Free energy at 298.15 K (Hartree): -418.030482
Heat capacity at 298.15 K (cal/mol K): 31.491
Atomization energy at 0 K (kcal/mol): -1682.79716039
Atomization energy at 298.15 K (kcal/mol): -1692.437581157
Atomization enthalpy at 298.15 K (kcal/mol): -1701.919869656
Atomization free energy at 298.15 K (kcal/mol): -1567.415825542