Molecule SMILES: OC12CC1C1COC1C2
Rotational constants A, B, C (GHz): 3.515, 1.44435, 1.27634
Dipole moment mu (Debye): 0.5806
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1027.5655
Zero-point vibrational energy (Hartree): 0.160833
Internal energy at 0 K (Hartree): -423.000832
Internal energy at 298.15 K (Hartree): -422.993461
Enthalpy at 298.15 K (Hartree): -422.992517
Free energy at 298.15 K (Hartree): -423.032206
Heat capacity at 298.15 K (cal/mol K): 30.239
Atomization energy at 0 K (kcal/mol): -1845.8428238601
Atomization energy at 298.15 K (kcal/mol): -1858.1043497201
Atomization enthalpy at 298.15 K (kcal/mol): -1868.773257738
Atomization free energy at 298.15 K (kcal/mol): -1716.0193693771