Molecule SMILES: OC12CC1COC1CC21
Rotational constants A, B, C (GHz): 2.51508, 1.82537, 1.32103
Dipole moment mu (Debye): 1.8155
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1002.8631
Zero-point vibrational energy (Hartree): 0.160215
Internal energy at 0 K (Hartree): -422.991838
Internal energy at 298.15 K (Hartree): -422.984296
Enthalpy at 298.15 K (Hartree): -422.983352
Free energy at 298.15 K (Hartree): -423.023245
Heat capacity at 298.15 K (cal/mol K): 31.23
Atomization energy at 0 K (kcal/mol): -1840.199007914
Atomization energy at 298.15 K (kcal/mol): -1852.353229735
Atomization enthalpy at 298.15 K (kcal/mol): -1863.0221377531
Atomization free energy at 298.15 K (kcal/mol): -1710.396261228