Molecule SMILES: CC12CC1C1OCC1O2
Rotational constants A, B, C (GHz): 3.54658, 1.502, 1.29467
Dipole moment mu (Debye): 1.3076
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1028.5633
Zero-point vibrational energy (Hartree): 0.159866
Internal energy at 0 K (Hartree): -422.998347
Internal energy at 298.15 K (Hartree): -422.990762
Enthalpy at 298.15 K (Hartree): -422.989818
Free energy at 298.15 K (Hartree): -423.030268
Heat capacity at 298.15 K (cal/mol K): 30.15
Atomization energy at 0 K (kcal/mol): -1844.2834639951
Atomization energy at 298.15 K (kcal/mol): -1856.4107029291
Atomization enthalpy at 298.15 K (kcal/mol): -1867.0796109471
Atomization free energy at 298.15 K (kcal/mol): -1714.803256935