Molecule SMILES: OC(C1CC1)C1CC1O
Rotational constants A, B, C (GHz): 3.5708, 0.94509, 0.85277
Dipole moment mu (Debye): 3.1804
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1422.5076
Zero-point vibrational energy (Hartree): 0.181828
Internal energy at 0 K (Hartree): -424.187875
Internal energy at 298.15 K (Hartree): -424.178542
Enthalpy at 298.15 K (Hartree): -424.177598
Free energy at 298.15 K (Hartree): -424.222379
Heat capacity at 298.15 K (cal/mol K): 35.761
Atomization energy at 0 K (kcal/mol): -1962.8713698331
Atomization energy at 298.15 K (kcal/mol): -1975.678828523
Atomization enthalpy at 298.15 K (kcal/mol): -1987.533728551
Atomization free energy at 298.15 K (kcal/mol): -1821.641056748