Molecule SMILES: CN=COC1CC1O
Rotational constants A, B, C (GHz): 5.01656, 1.05063, 0.94342
Dipole moment mu (Debye): 2.2755
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1254.2167
Zero-point vibrational energy (Hartree): 0.139668
Internal energy at 0 K (Hartree): -400.963397
Internal energy at 298.15 K (Hartree): -400.95454
Enthalpy at 298.15 K (Hartree): -400.953596
Free energy at 298.15 K (Hartree): -400.997811
Heat capacity at 298.15 K (cal/mol K): 31.19
Atomization energy at 0 K (kcal/mol): -1577.595904049
Atomization energy at 298.15 K (kcal/mol): -1587.146591029
Atomization enthalpy at 298.15 K (kcal/mol): -1596.630134546
Atomization free energy at 298.15 K (kcal/mol): -1465.184569298