Molecule SMILES: OCCC12CC1C(O)C2
Rotational constants A, B, C (GHz): 4.77833, 0.76569, 0.73111
Dipole moment mu (Debye): 1.7528
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1584.0326
Zero-point vibrational energy (Hartree): 0.181645
Internal energy at 0 K (Hartree): -424.188485
Internal energy at 298.15 K (Hartree): -424.17892
Enthalpy at 298.15 K (Hartree): -424.177976
Free energy at 298.15 K (Hartree): -424.223215
Heat capacity at 298.15 K (cal/mol K): 35.702
Atomization energy at 0 K (kcal/mol): -1963.2541503231
Atomization energy at 298.15 K (kcal/mol): -1975.9160269251
Atomization enthalpy at 298.15 K (kcal/mol): -1987.770926953
Atomization free energy at 298.15 K (kcal/mol): -1822.1656542721