Molecule SMILES: CC1=CC(CC1O)C=O
Rotational constants A, B, C (GHz): 3.15375, 1.01975, 0.83478
Dipole moment mu (Debye): 2.1388
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1380.0941
Zero-point vibrational energy (Hartree): 0.157878
Internal energy at 0 K (Hartree): -423.051806
Internal energy at 298.15 K (Hartree): -423.042461
Enthalpy at 298.15 K (Hartree): -423.041517
Free energy at 298.15 K (Hartree): -423.086827
Heat capacity at 298.15 K (cal/mol K): 33.912
Atomization energy at 0 K (kcal/mol): -1877.8294676261
Atomization energy at 298.15 K (kcal/mol): -1888.8522907201
Atomization enthalpy at 298.15 K (kcal/mol): -1899.521198738
Atomization free energy at 298.15 K (kcal/mol): -1750.2945384661