Molecule SMILES: CC1(CC(O)CO)CC1
Rotational constants A, B, C (GHz): 3.50077, 0.80097, 0.79257
Dipole moment mu (Debye): 2.4146
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1582.1057
Zero-point vibrational energy (Hartree): 0.204051
Internal energy at 0 K (Hartree): -425.411563
Internal energy at 298.15 K (Hartree): -425.401103
Enthalpy at 298.15 K (Hartree): -425.400159
Free energy at 298.15 K (Hartree): -425.447147
Heat capacity at 298.15 K (cal/mol K): 39.28
Atomization energy at 0 K (kcal/mol): -2102.8949831111
Atomization energy at 298.15 K (kcal/mol): -2116.772344646
Atomization enthalpy at 298.15 K (kcal/mol): -2129.813236684
Atomization free energy at 298.15 K (kcal/mol): -1948.971417974