Molecule SMILES: CC1OC1C
Rotational constants A, B, C (GHz): 8.15202, 4.38313, 3.43318
Dipole moment mu (Debye): 1.8159
Isotropic polarizability alpha (Bohr^3): 46.02
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0984
HOMO-LUMO gap (Hartree): 0.3557
Electronic spatial extent r2 (Bohr^2): 432.2224
Zero-point vibrational energy (Hartree): 0.113178
Internal energy at 0 K (Hartree): -232.334436
Internal energy at 298.15 K (Hartree): -232.32857
Enthalpy at 298.15 K (Hartree): -232.327626
Free energy at 298.15 K (Hartree): -232.363064
Heat capacity at 298.15 K (cal/mol K): 20.451
Atomization energy at 0 K (kcal/mol): -1180.084012765
Atomization energy at 298.15 K (kcal/mol): -1187.956740679
Atomization enthalpy at 298.15 K (kcal/mol): -1195.070182703
Atomization free energy at 298.15 K (kcal/mol): -1098.672877632