Molecule SMILES: CCC(O)C(O)C1CC1
Rotational constants A, B, C (GHz): 3.12211, 0.91841, 0.75725
Dipole moment mu (Debye): 0.5344
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1579.7602
Zero-point vibrational energy (Hartree): 0.203193
Internal energy at 0 K (Hartree): -425.410754
Internal energy at 298.15 K (Hartree): -425.399761
Enthalpy at 298.15 K (Hartree): -425.398817
Free energy at 298.15 K (Hartree): -425.44725
Heat capacity at 298.15 K (cal/mol K): 39.992
Atomization energy at 0 K (kcal/mol): -2102.3873283301
Atomization energy at 298.15 K (kcal/mol): -2115.930227568
Atomization enthalpy at 298.15 K (kcal/mol): -2128.971119606
Atomization free energy at 298.15 K (kcal/mol): -1949.036051401