Molecule SMILES: CC1(CO1)C12CC1CO2
Rotational constants A, B, C (GHz): 2.98779, 1.37154, 1.27221
Dipole moment mu (Debye): 1.0295
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1088.1483
Zero-point vibrational energy (Hartree): 0.157722
Internal energy at 0 K (Hartree): -422.96176
Internal energy at 298.15 K (Hartree): -422.953305
Enthalpy at 298.15 K (Hartree): -422.952361
Free energy at 298.15 K (Hartree): -422.994947
Heat capacity at 298.15 K (cal/mol K): 32.253
Atomization energy at 0 K (kcal/mol): -1821.3247922121
Atomization energy at 298.15 K (kcal/mol): -1832.906098316
Atomization enthalpy at 298.15 K (kcal/mol): -1843.575006334
Atomization free energy at 298.15 K (kcal/mol): -1692.6390115461