Molecule SMILES: CCC(O)CC1(O)CC1
Rotational constants A, B, C (GHz): 3.72547, 0.82469, 0.78741
Dipole moment mu (Debye): 2.304
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1590.6737
Zero-point vibrational energy (Hartree): 0.203742
Internal energy at 0 K (Hartree): -425.415837
Internal energy at 298.15 K (Hartree): -425.405394
Enthalpy at 298.15 K (Hartree): -425.40445
Free energy at 298.15 K (Hartree): -425.451397
Heat capacity at 298.15 K (cal/mol K): 39.384
Atomization energy at 0 K (kcal/mol): -2105.5769565771
Atomization energy at 298.15 K (kcal/mol): -2119.464985765
Atomization enthalpy at 298.15 K (kcal/mol): -2132.505877803
Atomization free energy at 298.15 K (kcal/mol): -1951.638331224