Molecule SMILES: CC1=CC(=O)CC1=O
Rotational constants A, B, C (GHz): 3.75844, 1.75732, 1.21531
Dipole moment mu (Debye): 2.2051
Isotropic polarizability alpha (Bohr^3): 66.96
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0872
HOMO-LUMO gap (Hartree): 0.1591
Electronic spatial extent r2 (Bohr^2): 933.1643
Zero-point vibrational energy (Hartree): 0.106252
Internal energy at 0 K (Hartree): -382.605379
Internal energy at 298.15 K (Hartree): -382.597908
Enthalpy at 298.15 K (Hartree): -382.596964
Free energy at 298.15 K (Hartree): -382.637616
Heat capacity at 298.15 K (cal/mol K): 26.68
Atomization energy at 0 K (kcal/mol): -1502.2257980591
Atomization energy at 298.15 K (kcal/mol): -1509.9811817901
Atomization enthalpy at 298.15 K (kcal/mol): -1517.685737292
Atomization free energy at 298.15 K (kcal/mol): -1408.812925792