Molecule SMILES: CC1(O)CC=CC1=O
Rotational constants A, B, C (GHz): 2.68967, 2.34305, 1.69538
Dipole moment mu (Debye): 2.9058
Isotropic polarizability alpha (Bohr^3): 66.37
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0545
HOMO-LUMO gap (Hartree): 0.1868
Electronic spatial extent r2 (Bohr^2): 823.1189
Zero-point vibrational energy (Hartree): 0.13001
Internal energy at 0 K (Hartree): -383.779091
Internal energy at 298.15 K (Hartree): -383.771511
Enthalpy at 298.15 K (Hartree): -383.770567
Free energy at 298.15 K (Hartree): -383.810756
Heat capacity at 298.15 K (cal/mol K): 28.848
Atomization energy at 0 K (kcal/mol): -1610.8890215531
Atomization energy at 298.15 K (kcal/mol): -1620.353112291
Atomization enthalpy at 298.15 K (kcal/mol): -1629.243659803
Atomization free energy at 298.15 K (kcal/mol): -1503.746252366