Molecule SMILES: CC1CN2C1=COC2=N
Rotational constants A, B, C (GHz): 3.69277, 1.32272, 1.03923
Dipole moment mu (Debye): 4.0182
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.1897
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1145.254
Zero-point vibrational energy (Hartree): 0.137155
Internal energy at 0 K (Hartree): -417.994212
Internal energy at 298.15 K (Hartree): -417.986389
Enthalpy at 298.15 K (Hartree): -417.985444
Free energy at 298.15 K (Hartree): -418.026681
Heat capacity at 298.15 K (cal/mol K): 29.778
Atomization energy at 0 K (kcal/mol): -1681.156224355
Atomization energy at 298.15 K (kcal/mol): -1691.35638315
Atomization enthalpy at 298.15 K (kcal/mol): -1700.838671649
Atomization free energy at 298.15 K (kcal/mol): -1565.030663833