Molecule SMILES: C1CC1(CO)CO
Rotational constants A, B, C (GHz): 3.18039, 2.53599, 1.75906
Dipole moment mu (Debye): 3.1439
Isotropic polarizability alpha (Bohr^3): 60.42
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 770.5037
Zero-point vibrational energy (Hartree): 0.148
Internal energy at 0 K (Hartree): -346.831385
Internal energy at 298.15 K (Hartree): -346.823632
Enthalpy at 298.15 K (Hartree): -346.822687
Free energy at 298.15 K (Hartree): -346.863002
Heat capacity at 298.15 K (cal/mol K): 28.754
Atomization energy at 0 K (kcal/mol): -1547.2094082331
Atomization energy at 298.15 K (kcal/mol): -1557.452865149
Atomization enthalpy at 298.15 K (kcal/mol): -1566.936408666
Atomization free energy at 298.15 K (kcal/mol): -1435.792675247