Molecule SMILES: CC1=CC(=O)CC1C=O
Rotational constants A, B, C (GHz): 2.79157, 1.23821, 0.93156
Dipole moment mu (Debye): 2.1127
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.1856
Electronic spatial extent r2 (Bohr^2): 1229.9813
Zero-point vibrational energy (Hartree): 0.134356
Internal energy at 0 K (Hartree): -421.881338
Internal energy at 298.15 K (Hartree): -421.872542
Enthalpy at 298.15 K (Hartree): -421.871598
Free energy at 298.15 K (Hartree): -421.915861
Heat capacity at 298.15 K (cal/mol K): 31.428
Atomization energy at 0 K (kcal/mol): -1771.2018833281
Atomization energy at 298.15 K (kcal/mol): -1780.792103375
Atomization enthalpy at 298.15 K (kcal/mol): -1790.275019383
Atomization free energy at 298.15 K (kcal/mol): -1656.725416458