Molecule SMILES: CC1=CC(=O)C(CO)C1
Rotational constants A, B, C (GHz): 3.37394, 1.1038, 0.87148
Dipole moment mu (Debye): 5.1463
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 1333.3805
Zero-point vibrational energy (Hartree): 0.159259
Internal energy at 0 K (Hartree): -423.07475
Internal energy at 298.15 K (Hartree): -423.065895
Enthalpy at 298.15 K (Hartree): -423.06495
Free energy at 298.15 K (Hartree): -423.108583
Heat capacity at 298.15 K (cal/mol K): 32.972
Atomization energy at 0 K (kcal/mol): -1892.2270341221
Atomization energy at 298.15 K (kcal/mol): -1903.557336626
Atomization enthalpy at 298.15 K (kcal/mol): -1914.2256171351
Atomization free energy at 298.15 K (kcal/mol): -1763.94662427