Molecule SMILES: CC1(O)CC1C(O)CO
Rotational constants A, B, C (GHz): 3.25273, 0.87529, 0.80664
Dipole moment mu (Debye): 2.6353
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1491.7465
Zero-point vibrational energy (Hartree): 0.179648
Internal energy at 0 K (Hartree): -461.340133
Internal energy at 298.15 K (Hartree): -461.329671
Enthalpy at 298.15 K (Hartree): -461.328727
Free energy at 298.15 K (Hartree): -461.375519
Heat capacity at 298.15 K (cal/mol K): 38.963
Atomization energy at 0 K (kcal/mol): -1921.7387823921
Atomization energy at 298.15 K (kcal/mol): -1933.8371559121
Atomization enthalpy at 298.15 K (kcal/mol): -1945.6920559401
Atomization free energy at 298.15 K (kcal/mol): -1780.805908573