Molecule SMILES: CC(O)C(O)C1(C)CC1
Rotational constants A, B, C (GHz): 2.35852, 1.20193, 1.03772
Dipole moment mu (Debye): 0.359
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1313.6779
Zero-point vibrational energy (Hartree): 0.202743
Internal energy at 0 K (Hartree): -425.413059
Internal energy at 298.15 K (Hartree): -425.402173
Enthalpy at 298.15 K (Hartree): -425.401229
Free energy at 298.15 K (Hartree): -425.44848
Heat capacity at 298.15 K (cal/mol K): 40.831
Atomization energy at 0 K (kcal/mol): -2103.833736575
Atomization energy at 298.15 K (kcal/mol): -2117.4437792761
Atomization enthalpy at 298.15 K (kcal/mol): -2130.484671314
Atomization free energy at 298.15 K (kcal/mol): -1949.8078874711