Molecule SMILES: CC(O)C(O)C1CC1C
Rotational constants A, B, C (GHz): 2.57633, 1.08162, 0.89522
Dipole moment mu (Debye): 2.2935
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1415.4771
Zero-point vibrational energy (Hartree): 0.203853
Internal energy at 0 K (Hartree): -425.414597
Internal energy at 298.15 K (Hartree): -425.40401
Enthalpy at 298.15 K (Hartree): -425.403065
Free energy at 298.15 K (Hartree): -425.450068
Heat capacity at 298.15 K (cal/mol K): 39.779
Atomization energy at 0 K (kcal/mol): -2104.7988454171
Atomization energy at 298.15 K (kcal/mol): -2118.5965133091
Atomization enthalpy at 298.15 K (kcal/mol): -2131.6367778381
Atomization free energy at 298.15 K (kcal/mol): -1950.804371763