Molecule SMILES: OCC1CCC2CC1O2
Rotational constants A, B, C (GHz): 3.12666, 1.27239, 1.13254
Dipole moment mu (Debye): 0.3222
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1161.2776
Zero-point vibrational energy (Hartree): 0.184819
Internal energy at 0 K (Hartree): -424.213998
Internal energy at 298.15 K (Hartree): -424.205852
Enthalpy at 298.15 K (Hartree): -424.204907
Free energy at 298.15 K (Hartree): -424.246611
Heat capacity at 298.15 K (cal/mol K): 32.137
Atomization energy at 0 K (kcal/mol): -1979.2637874401
Atomization energy at 298.15 K (kcal/mol): -1992.8160993131
Atomization enthalpy at 298.15 K (kcal/mol): -2004.670371832
Atomization free energy at 298.15 K (kcal/mol): -1836.846854836