Molecule SMILES: CC1C(O)CC=C1C
Rotational constants A, B, C (GHz): 2.71538, 2.0286, 1.367
Dipole moment mu (Debye): 1.6077
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 978.4562
Zero-point vibrational energy (Hartree): 0.176774
Internal energy at 0 K (Hartree): -349.026743
Internal energy at 298.15 K (Hartree): -349.018206
Enthalpy at 298.15 K (Hartree): -349.017262
Free energy at 298.15 K (Hartree): -349.059208
Heat capacity at 298.15 K (cal/mol K): 32.704
Atomization energy at 0 K (kcal/mol): -1902.283493356
Atomization energy at 298.15 K (kcal/mol): -1914.7018964661
Atomization enthalpy at 298.15 K (kcal/mol): -1925.964427998
Atomization free energy at 298.15 K (kcal/mol): -1769.156831497