Molecule SMILES: CC1=CC(O)CC1O
Rotational constants A, B, C (GHz): 3.23058, 1.60918, 1.18366
Dipole moment mu (Debye): 1.4192
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1030.2609
Zero-point vibrational energy (Hartree): 0.153204
Internal energy at 0 K (Hartree): -384.952817
Internal energy at 298.15 K (Hartree): -384.944358
Enthalpy at 298.15 K (Hartree): -384.943413
Free energy at 298.15 K (Hartree): -384.985672
Heat capacity at 298.15 K (cal/mol K): 31.648
Atomization energy at 0 K (kcal/mol): -1719.561030173
Atomization energy at 298.15 K (kcal/mol): -1730.2506459881
Atomization enthalpy at 298.15 K (kcal/mol): -1740.326558001
Atomization free energy at 298.15 K (kcal/mol): -1599.7940349241