Molecule SMILES: CC1CC(O)C(=O)O1
Rotational constants A, B, C (GHz): 3.56484, 1.73145, 1.26398
Dipole moment mu (Debye): 3.4661
Isotropic polarizability alpha (Bohr^3): 60.83
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 950.8079
Zero-point vibrational energy (Hartree): 0.130547
Internal energy at 0 K (Hartree): -420.928348
Internal energy at 298.15 K (Hartree): -420.920722
Enthalpy at 298.15 K (Hartree): -420.919778
Free energy at 298.15 K (Hartree): -420.960281
Heat capacity at 298.15 K (cal/mol K): 28.343
Atomization energy at 0 K (kcal/mol): -1567.8732796031
Atomization energy at 298.15 K (kcal/mol): -1577.307877418
Atomization enthalpy at 298.15 K (kcal/mol): -1586.1984249301
Atomization free energy at 298.15 K (kcal/mol): -1460.642659156