Molecule SMILES: CC1=CC(C)(O)CC1O
Rotational constants A, B, C (GHz): 2.51748, 1.3498, 1.11982
Dipole moment mu (Debye): 2.5618
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1206.976
Zero-point vibrational energy (Hartree): 0.181121
Internal energy at 0 K (Hartree): -424.248166
Internal energy at 298.15 K (Hartree): -424.238563
Enthalpy at 298.15 K (Hartree): -424.237619
Free energy at 298.15 K (Hartree): -424.281783
Heat capacity at 298.15 K (cal/mol K): 37.254
Atomization energy at 0 K (kcal/mol): -2000.7045149521
Atomization energy at 298.15 K (kcal/mol): -2013.3425462121
Atomization enthalpy at 298.15 K (kcal/mol): -2025.19744624
Atomization free energy at 298.15 K (kcal/mol): -1858.9176013841