Molecule SMILES: O=C1CC2CC(CO1)O2
Rotational constants A, B, C (GHz): 2.96506, 1.61311, 1.26717
Dipole moment mu (Debye): 3.7209
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 995.776
Zero-point vibrational energy (Hartree): 0.137515
Internal energy at 0 K (Hartree): -458.978515
Internal energy at 298.15 K (Hartree): -458.971204
Enthalpy at 298.15 K (Hartree): -458.97026
Free energy at 298.15 K (Hartree): -459.010911
Heat capacity at 298.15 K (cal/mol K): 27.984
Atomization energy at 0 K (kcal/mol): -1695.5054726581
Atomization energy at 298.15 K (kcal/mol): -1706.0269160611
Atomization enthalpy at 298.15 K (kcal/mol): -1715.509832069
Atomization free energy at 298.15 K (kcal/mol): -1579.4382704731