Molecule SMILES: CC1(O)C2CC(O2)C1O
Rotational constants A, B, C (GHz): 2.16114, 1.93152, 1.48917
Dipole moment mu (Debye): 0.8432
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 975.3371
Zero-point vibrational energy (Hartree): 0.158971
Internal energy at 0 K (Hartree): -460.137728
Internal energy at 298.15 K (Hartree): -460.129516
Enthalpy at 298.15 K (Hartree): -460.128572
Free energy at 298.15 K (Hartree): -460.16976
Heat capacity at 298.15 K (cal/mol K): 33.132
Atomization energy at 0 K (kcal/mol): -1795.0704431611
Atomization energy at 298.15 K (kcal/mol): -1806.8036064431
Atomization enthalpy at 298.15 K (kcal/mol): -1817.4725144611
Atomization free energy at 298.15 K (kcal/mol): -1665.4038659281