Molecule SMILES: CC(O)CC1CC(O)C1
Rotational constants A, B, C (GHz): 4.05652, 0.72965, 0.66647
Dipole moment mu (Debye): 1.8569
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1746.1173
Zero-point vibrational energy (Hartree): 0.203992
Internal energy at 0 K (Hartree): -425.416568
Internal energy at 298.15 K (Hartree): -425.406209
Enthalpy at 298.15 K (Hartree): -425.405265
Free energy at 298.15 K (Hartree): -425.452283
Heat capacity at 298.15 K (cal/mol K): 38.733
Atomization energy at 0 K (kcal/mol): -2106.0356656561
Atomization energy at 298.15 K (kcal/mol): -2119.9764056
Atomization enthalpy at 298.15 K (kcal/mol): -2133.017297638
Atomization free energy at 298.15 K (kcal/mol): -1952.1943041981