Molecule SMILES: CC1=CC(O)CC1C=O
Rotational constants A, B, C (GHz): 2.28486, 1.35079, 1.03318
Dipole moment mu (Debye): 1.8757
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1214.0436
Zero-point vibrational energy (Hartree): 0.15772
Internal energy at 0 K (Hartree): -423.051548
Internal energy at 298.15 K (Hartree): -423.042194
Enthalpy at 298.15 K (Hartree): -423.041249
Free energy at 298.15 K (Hartree): -423.086263
Heat capacity at 298.15 K (cal/mol K): 34.035
Atomization energy at 0 K (kcal/mol): -1877.6675703041
Atomization energy at 298.15 K (kcal/mol): -1888.684745817
Atomization enthalpy at 298.15 K (kcal/mol): -1899.353026326
Atomization free energy at 298.15 K (kcal/mol): -1749.94062339