Molecule SMILES: CC1=CC(=N)ON=C1C
Rotational constants A, B, C (GHz): 2.97639, 1.4062, 0.96643
Dipole moment mu (Debye): 4.2086
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0637
HOMO-LUMO gap (Hartree): 0.1668
Electronic spatial extent r2 (Bohr^2): 1196.342
Zero-point vibrational energy (Hartree): 0.13516
Internal energy at 0 K (Hartree): -418.008161
Internal energy at 298.15 K (Hartree): -417.999673
Enthalpy at 298.15 K (Hartree): -417.998729
Free energy at 298.15 K (Hartree): -418.041169
Heat capacity at 298.15 K (cal/mol K): 31.892
Atomization energy at 0 K (kcal/mol): -1689.909347396
Atomization energy at 298.15 K (kcal/mol): -1699.692212706
Atomization enthalpy at 298.15 K (kcal/mol): -1709.1751287141
Atomization free energy at 298.15 K (kcal/mol): -1574.1220142251