Molecule SMILES: COC(N)=NC1CC1O
Rotational constants A, B, C (GHz): 2.78515, 1.07266, 0.82116
Dipole moment mu (Debye): 3.8185
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0468
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1396.2432
Zero-point vibrational energy (Hartree): 0.157766
Internal energy at 0 K (Hartree): -456.328716
Internal energy at 298.15 K (Hartree): -456.318779
Enthalpy at 298.15 K (Hartree): -456.317835
Free energy at 298.15 K (Hartree): -456.364652
Heat capacity at 298.15 K (cal/mol K): 36.137
Atomization energy at 0 K (kcal/mol): -1754.042022214
Atomization energy at 298.15 K (kcal/mol): -1764.692104962
Atomization enthalpy at 298.15 K (kcal/mol): -1775.36101298
Atomization free energy at 298.15 K (kcal/mol): -1626.465049951