Molecule SMILES: OCCC12CC(O)(C1)C2
Rotational constants A, B, C (GHz): 4.83999, 0.78382, 0.76569
Dipole moment mu (Debye): 1.2101
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.334
Electronic spatial extent r2 (Bohr^2): 1535.1432
Zero-point vibrational energy (Hartree): 0.181759
Internal energy at 0 K (Hartree): -424.174823
Internal energy at 298.15 K (Hartree): -424.165534
Enthalpy at 298.15 K (Hartree): -424.16459
Free energy at 298.15 K (Hartree): -424.2091
Heat capacity at 298.15 K (cal/mol K): 35.383
Atomization energy at 0 K (kcal/mol): -1954.6811223651
Atomization energy at 298.15 K (kcal/mol): -1967.516191451
Atomization enthalpy at 298.15 K (kcal/mol): -1979.371091479
Atomization free energy at 298.15 K (kcal/mol): -1813.308364737