Molecule SMILES: CC(O)C1(O)CCC1C
Rotational constants A, B, C (GHz): 2.09466, 1.44388, 1.18051
Dipole moment mu (Debye): 2.0401
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1214.799
Zero-point vibrational energy (Hartree): 0.203861
Internal energy at 0 K (Hartree): -425.422975
Internal energy at 298.15 K (Hartree): -425.41278
Enthalpy at 298.15 K (Hartree): -425.411836
Free energy at 298.15 K (Hartree): -425.457267
Heat capacity at 298.15 K (cal/mol K): 39.441
Atomization energy at 0 K (kcal/mol): -2110.0561158191
Atomization energy at 298.15 K (kcal/mol): -2124.099767239
Atomization enthalpy at 298.15 K (kcal/mol): -2137.140659277
Atomization free energy at 298.15 K (kcal/mol): -1955.3218090541