Molecule SMILES: C1CC(O1)C1C2CC1O2
Rotational constants A, B, C (GHz): 4.48713, 0.99553, 0.96236
Dipole moment mu (Debye): 2.5496
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1280.5076
Zero-point vibrational energy (Hartree): 0.159873
Internal energy at 0 K (Hartree): -422.924576
Internal energy at 298.15 K (Hartree): -422.916908
Enthalpy at 298.15 K (Hartree): -422.915964
Free energy at 298.15 K (Hartree): -422.957814
Heat capacity at 298.15 K (cal/mol K): 29.15
Atomization energy at 0 K (kcal/mol): -1797.9914975561
Atomization energy at 298.15 K (kcal/mol): -1810.066653243
Atomization enthalpy at 298.15 K (kcal/mol): -1820.735561261
Atomization free energy at 298.15 K (kcal/mol): -1669.337719849