Molecule SMILES: CC(O)C1CCC1CO
Rotational constants A, B, C (GHz): 2.41696, 1.09837, 0.83647
Dipole moment mu (Debye): 1.1123
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1449.2764
Zero-point vibrational energy (Hartree): 0.204406
Internal energy at 0 K (Hartree): -425.409362
Internal energy at 298.15 K (Hartree): -425.398906
Enthalpy at 298.15 K (Hartree): -425.397962
Free energy at 298.15 K (Hartree): -425.444781
Heat capacity at 298.15 K (cal/mol K): 38.7
Atomization energy at 0 K (kcal/mol): -2101.5138358021
Atomization energy at 298.15 K (kcal/mol): -2115.393707373
Atomization enthalpy at 298.15 K (kcal/mol): -2128.434599411
Atomization free energy at 298.15 K (kcal/mol): -1947.48673168