Molecule SMILES: CC1CC(=O)C(O)CO1
Rotational constants A, B, C (GHz): 2.96161, 1.27704, 0.97288
Dipole moment mu (Debye): 2.9724
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1225.3198
Zero-point vibrational energy (Hartree): 0.15845
Internal energy at 0 K (Hartree): -460.186638
Internal energy at 298.15 K (Hartree): -460.177779
Enthalpy at 298.15 K (Hartree): -460.176835
Free energy at 298.15 K (Hartree): -460.220458
Heat capacity at 298.15 K (cal/mol K): 33.251
Atomization energy at 0 K (kcal/mol): -1825.7619083511
Atomization energy at 298.15 K (kcal/mol): -1837.08907331
Atomization enthalpy at 298.15 K (kcal/mol): -1847.757981328
Atomization free energy at 298.15 K (kcal/mol): -1697.21731721