Molecule SMILES: COC12CC1C1OC1C2
Rotational constants A, B, C (GHz): 3.85498, 1.27771, 1.142
Dipole moment mu (Debye): 1.2285
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 1116.1641
Zero-point vibrational energy (Hartree): 0.159245
Internal energy at 0 K (Hartree): -422.988619
Internal energy at 298.15 K (Hartree): -422.980734
Enthalpy at 298.15 K (Hartree): -422.97979
Free energy at 298.15 K (Hartree): -423.02086
Heat capacity at 298.15 K (cal/mol K): 30.998
Atomization energy at 0 K (kcal/mol): -1838.1790564431
Atomization energy at 298.15 K (kcal/mol): -1850.1180426771
Atomization enthalpy at 298.15 K (kcal/mol): -1860.786950695
Atomization free energy at 298.15 K (kcal/mol): -1708.8996522631