Molecule SMILES: CC1C2C3CC1(O)C2O3
Rotational constants A, B, C (GHz): 2.49845, 1.82979, 1.45414
Dipole moment mu (Debye): 2.6428
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 975.9416
Zero-point vibrational energy (Hartree): 0.159703
Internal energy at 0 K (Hartree): -422.981157
Internal energy at 298.15 K (Hartree): -422.97348
Enthalpy at 298.15 K (Hartree): -422.972535
Free energy at 298.15 K (Hartree): -423.012872
Heat capacity at 298.15 K (cal/mol K): 31.005
Atomization energy at 0 K (kcal/mol): -1833.4965842851
Atomization energy at 298.15 K (kcal/mol): -1845.5660923911
Atomization enthalpy at 298.15 K (kcal/mol): -1856.2343729
Atomization free energy at 298.15 K (kcal/mol): -1703.8871103711