Molecule SMILES: CC1=CC(CC1=O)C=O
Rotational constants A, B, C (GHz): 3.2531, 1.07017, 0.86407
Dipole moment mu (Debye): 1.6283
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 1312.5657
Zero-point vibrational energy (Hartree): 0.134258
Internal energy at 0 K (Hartree): -421.880854
Internal energy at 298.15 K (Hartree): -421.871913
Enthalpy at 298.15 K (Hartree): -421.870969
Free energy at 298.15 K (Hartree): -421.915764
Heat capacity at 298.15 K (cal/mol K): 31.522
Atomization energy at 0 K (kcal/mol): -1770.8981689721
Atomization energy at 298.15 K (kcal/mol): -1780.3974002141
Atomization enthalpy at 298.15 K (kcal/mol): -1789.880316222
Atomization free energy at 298.15 K (kcal/mol): -1656.6645480851