Molecule SMILES: OC1CC11COC=NC1
Rotational constants A, B, C (GHz): 2.86212, 1.43357, 1.21092
Dipole moment mu (Debye): 3.2051
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1069.9066
Zero-point vibrational energy (Hartree): 0.148931
Internal energy at 0 K (Hartree): -439.074359
Internal energy at 298.15 K (Hartree): -439.066345
Enthalpy at 298.15 K (Hartree): -439.065401
Free energy at 298.15 K (Hartree): -439.106883
Heat capacity at 298.15 K (cal/mol K): 30.755
Atomization energy at 0 K (kcal/mol): -1743.3775067591
Atomization energy at 298.15 K (kcal/mol): -1754.3463640791
Atomization enthalpy at 298.15 K (kcal/mol): -1764.422276092
Atomization free energy at 298.15 K (kcal/mol): -1620.653061593