Molecule SMILES: OC1CC1C1COC1=N
Rotational constants A, B, C (GHz): 3.17688, 1.08773, 0.90016
Dipole moment mu (Debye): 2.6897
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1292.4199
Zero-point vibrational energy (Hartree): 0.147541
Internal energy at 0 K (Hartree): -439.058932
Internal energy at 298.15 K (Hartree): -439.05032
Enthalpy at 298.15 K (Hartree): -439.049376
Free energy at 298.15 K (Hartree): -439.093167
Heat capacity at 298.15 K (cal/mol K): 31.836
Atomization energy at 0 K (kcal/mol): -1733.6969254161
Atomization energy at 298.15 K (kcal/mol): -1744.2905323541
Atomization enthalpy at 298.15 K (kcal/mol): -1754.366444367
Atomization free energy at 298.15 K (kcal/mol): -1612.0461481491