Molecule SMILES: OC12CC1C1(CCO1)C2
Rotational constants A, B, C (GHz): 4.04914, 1.16924, 1.0804
Dipole moment mu (Debye): 0.6817
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1165.8954
Zero-point vibrational energy (Hartree): 0.158642
Internal energy at 0 K (Hartree): -422.974262
Internal energy at 298.15 K (Hartree): -422.966021
Enthalpy at 298.15 K (Hartree): -422.965077
Free energy at 298.15 K (Hartree): -423.00732
Heat capacity at 298.15 K (cal/mol K): 31.924
Atomization energy at 0 K (kcal/mol): -1829.1699097301
Atomization energy at 298.15 K (kcal/mol): -1840.8855027601
Atomization enthalpy at 298.15 K (kcal/mol): -1851.554410778
Atomization free energy at 298.15 K (kcal/mol): -1700.403180403