Molecule SMILES: CC1CC11OCC1CO
Rotational constants A, B, C (GHz): 2.82855, 1.06611, 0.95948
Dipole moment mu (Debye): 2.1904
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1344.2675
Zero-point vibrational energy (Hartree): 0.180772
Internal energy at 0 K (Hartree): -424.186616
Internal energy at 298.15 K (Hartree): -424.17682
Enthalpy at 298.15 K (Hartree): -424.175875
Free energy at 298.15 K (Hartree): -424.221865
Heat capacity at 298.15 K (cal/mol K): 35.675
Atomization energy at 0 K (kcal/mol): -1962.0813360021
Atomization energy at 298.15 K (kcal/mol): -1974.5982580251
Atomization enthalpy at 298.15 K (kcal/mol): -1986.4525305441
Atomization free energy at 298.15 K (kcal/mol): -1821.318517122