Molecule SMILES: CC1C(O)C2CC1(C)O2
Rotational constants A, B, C (GHz): 2.45493, 1.70854, 1.26499
Dipole moment mu (Debye): 0.9505
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1074.9869
Zero-point vibrational energy (Hartree): 0.182096
Internal energy at 0 K (Hartree): -424.213589
Internal energy at 298.15 K (Hartree): -424.204706
Enthalpy at 298.15 K (Hartree): -424.203762
Free energy at 298.15 K (Hartree): -424.246399
Heat capacity at 298.15 K (cal/mol K): 34.923
Atomization energy at 0 K (kcal/mol): -1979.0071362591
Atomization energy at 298.15 K (kcal/mol): -1992.096973999
Atomization enthalpy at 298.15 K (kcal/mol): -2003.951874027
Atomization free energy at 298.15 K (kcal/mol): -1836.713822928