Molecule SMILES: CC1=CC(CO)C(=O)C1
Rotational constants A, B, C (GHz): 3.2961, 1.10473, 0.87004
Dipole moment mu (Debye): 3.8894
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1339.1488
Zero-point vibrational energy (Hartree): 0.158406
Internal energy at 0 K (Hartree): -423.064583
Internal energy at 298.15 K (Hartree): -423.055614
Enthalpy at 298.15 K (Hartree): -423.05467
Free energy at 298.15 K (Hartree): -423.098449
Heat capacity at 298.15 K (cal/mol K): 33.497
Atomization energy at 0 K (kcal/mol): -1885.8471501191
Atomization energy at 298.15 K (kcal/mol): -1897.1059165971
Atomization enthalpy at 298.15 K (kcal/mol): -1907.774824615
Atomization free energy at 298.15 K (kcal/mol): -1757.5874480641