Molecule SMILES: CC1=CC(CO)CC1O
Rotational constants A, B, C (GHz): 2.91657, 1.00985, 0.80963
Dipole moment mu (Debye): 2.0266
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1451.6966
Zero-point vibrational energy (Hartree): 0.181664
Internal energy at 0 K (Hartree): -424.237611
Internal energy at 298.15 K (Hartree): -424.227736
Enthalpy at 298.15 K (Hartree): -424.226792
Free energy at 298.15 K (Hartree): -424.27261
Heat capacity at 298.15 K (cal/mol K): 36.476
Atomization energy at 0 K (kcal/mol): -1994.0811574571
Atomization energy at 298.15 K (kcal/mol): -2006.5485062691
Atomization enthalpy at 298.15 K (kcal/mol): -2018.403406297
Atomization free energy at 298.15 K (kcal/mol): -1853.161461327