Molecule SMILES: CC(O)C1(C)CCO1
Rotational constants A, B, C (GHz): 3.11059, 1.57776, 1.49124
Dipole moment mu (Debye): 2.9089
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 986.2325
Zero-point vibrational energy (Hartree): 0.175083
Internal energy at 0 K (Hartree): -386.125478
Internal energy at 298.15 K (Hartree): -386.116344
Enthalpy at 298.15 K (Hartree): -386.115399
Free energy at 298.15 K (Hartree): -386.158894
Heat capacity at 298.15 K (cal/mol K): 33.892
Atomization energy at 0 K (kcal/mol): -1827.564741708
Atomization energy at 298.15 K (kcal/mol): -1839.607894436
Atomization enthalpy at 298.15 K (kcal/mol): -1850.869798459
Atomization free energy at 298.15 K (kcal/mol): -1694.778817236