Molecule SMILES: CC1=C(ON=C1)C1CN1
Rotational constants A, B, C (GHz): 2.94388, 1.35026, 0.99767
Dipole moment mu (Debye): 2.7019
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1184.2525
Zero-point vibrational energy (Hartree): 0.136985
Internal energy at 0 K (Hartree): -417.981048
Internal energy at 298.15 K (Hartree): -417.972847
Enthalpy at 298.15 K (Hartree): -417.971903
Free energy at 298.15 K (Hartree): -418.014729
Heat capacity at 298.15 K (cal/mol K): 29.685
Atomization energy at 0 K (kcal/mol): -1672.895695879
Atomization energy at 298.15 K (kcal/mol): -1682.858656272
Atomization enthalpy at 298.15 K (kcal/mol): -1692.34157228
Atomization free energy at 298.15 K (kcal/mol): -1557.530676265