Molecule SMILES: OC1CC1C1=CNC=N1
Rotational constants A, B, C (GHz): 3.86464, 1.19771, 1.02646
Dipole moment mu (Debye): 5.0635
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1158.5741
Zero-point vibrational energy (Hartree): 0.138469
Internal energy at 0 K (Hartree): -418.030126
Internal energy at 298.15 K (Hartree): -418.022628
Enthalpy at 298.15 K (Hartree): -418.021684
Free energy at 298.15 K (Hartree): -418.062341
Heat capacity at 298.15 K (cal/mol K): 29.467
Atomization energy at 0 K (kcal/mol): -1703.6925825811
Atomization energy at 298.15 K (kcal/mol): -1714.0966818011
Atomization enthalpy at 298.15 K (kcal/mol): -1723.579597809
Atomization free energy at 298.15 K (kcal/mol): -1587.407634773