Molecule SMILES: CC1(O)CCC(C)(O)C1
Rotational constants A, B, C (GHz): 2.68208, 1.19526, 1.14776
Dipole moment mu (Debye): 1.4289
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1245.5886
Zero-point vibrational energy (Hartree): 0.204136
Internal energy at 0 K (Hartree): -425.452759
Internal energy at 298.15 K (Hartree): -425.442872
Enthalpy at 298.15 K (Hartree): -425.441928
Free energy at 298.15 K (Hartree): -425.486853
Heat capacity at 298.15 K (cal/mol K): 39.301
Atomization energy at 0 K (kcal/mol): -2128.7458438751
Atomization energy at 298.15 K (kcal/mol): -2142.9827680671
Atomization enthalpy at 298.15 K (kcal/mol): -2156.023660105
Atomization free energy at 298.15 K (kcal/mol): -1973.8872903281