Molecule SMILES: CC1=CC2(O)CC1C2=O
Rotational constants A, B, C (GHz): 2.58742, 1.51531, 1.27927
Dipole moment mu (Debye): 2.3599
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1055.624
Zero-point vibrational energy (Hartree): 0.134287
Internal energy at 0 K (Hartree): -421.818586
Internal energy at 298.15 K (Hartree): -421.81008
Enthalpy at 298.15 K (Hartree): -421.809136
Free energy at 298.15 K (Hartree): -421.851665
Heat capacity at 298.15 K (cal/mol K): 31.959
Atomization energy at 0 K (kcal/mol): -1731.8244385601
Atomization energy at 298.15 K (kcal/mol): -1741.5966362171
Atomization enthalpy at 298.15 K (kcal/mol): -1751.0795522251
Atomization free energy at 298.15 K (kcal/mol): -1616.4418486941