Molecule SMILES: OC1(CC2CCO2)CC1
Rotational constants A, B, C (GHz): 3.62537, 0.91468, 0.86786
Dipole moment mu (Debye): 2.8268
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1428.9694
Zero-point vibrational energy (Hartree): 0.181113
Internal energy at 0 K (Hartree): -424.185687
Internal energy at 298.15 K (Hartree): -424.176157
Enthalpy at 298.15 K (Hartree): -424.175212
Free energy at 298.15 K (Hartree): -424.220979
Heat capacity at 298.15 K (cal/mol K): 35.009
Atomization energy at 0 K (kcal/mol): -1961.498380141
Atomization energy at 298.15 K (kcal/mol): -1974.182219558
Atomization enthalpy at 298.15 K (kcal/mol): -1986.036492077
Atomization free energy at 298.15 K (kcal/mol): -1820.762544148