Molecule SMILES: COC1CC1OC=NC
Rotational constants A, B, C (GHz): 3.43386, 0.79745, 0.69845
Dipole moment mu (Debye): 2.5719
Isotropic polarizability alpha (Bohr^3): 81.35
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1678.8073
Zero-point vibrational energy (Hartree): 0.167825
Internal energy at 0 K (Hartree): -440.24165
Internal energy at 298.15 K (Hartree): -440.231439
Enthalpy at 298.15 K (Hartree): -440.230495
Free energy at 298.15 K (Hartree): -440.277884
Heat capacity at 298.15 K (cal/mol K): 35.632
Atomization energy at 0 K (kcal/mol): -1848.0114949641
Atomization energy at 298.15 K (kcal/mol): -1859.3788204991
Atomization enthalpy at 298.15 K (kcal/mol): -1870.640724522
Atomization free energy at 298.15 K (kcal/mol): -1714.244146416