Molecule SMILES: OC1C2CC3(O)CC1C23
Rotational constants A, B, C (GHz): 3.22636, 1.48494, 1.38317
Dipole moment mu (Debye): 1.3991
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 999.0367
Zero-point vibrational energy (Hartree): 0.159743
Internal energy at 0 K (Hartree): -422.983174
Internal energy at 298.15 K (Hartree): -422.975377
Enthalpy at 298.15 K (Hartree): -422.974433
Free energy at 298.15 K (Hartree): -423.014939
Heat capacity at 298.15 K (cal/mol K): 31.574
Atomization energy at 0 K (kcal/mol): -1834.7622699381
Atomization energy at 298.15 K (kcal/mol): -1846.756476964
Atomization enthalpy at 298.15 K (kcal/mol): -1857.425384982
Atomization free energy at 298.15 K (kcal/mol): -1705.1841714741