Molecule SMILES: CCc1c(con1)C=O
Rotational constants A, B, C (GHz): 2.04627, 1.54203, 0.93779
Dipole moment mu (Debye): 1.774
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0637
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1218.8773
Zero-point vibrational energy (Hartree): 0.123669
Internal energy at 0 K (Hartree): -437.899129
Internal energy at 298.15 K (Hartree): -437.890681
Enthalpy at 298.15 K (Hartree): -437.889736
Free energy at 298.15 K (Hartree): -437.932974
Heat capacity at 298.15 K (cal/mol K): 29.892
Atomization energy at 0 K (kcal/mol): -1633.7617246031
Atomization energy at 298.15 K (kcal/mol): -1642.681137529
Atomization enthalpy at 298.15 K (kcal/mol): -1651.570430023
Atomization free energy at 298.15 K (kcal/mol): -1525.237180598