Molecule SMILES: CC1C(CO)CC=C1C
Rotational constants A, B, C (GHz): 3.06904, 1.05877, 0.86455
Dipole moment mu (Debye): 1.4141
Isotropic polarizability alpha (Bohr^3): 87.75
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1420.1659
Zero-point vibrational energy (Hartree): 0.205212
Internal energy at 0 K (Hartree): -388.308346
Internal energy at 298.15 K (Hartree): -388.2983
Enthalpy at 298.15 K (Hartree): -388.297356
Free energy at 298.15 K (Hartree): -388.343026
Heat capacity at 298.15 K (cal/mol K): 37.718
Atomization energy at 0 K (kcal/mol): -2174.801239421
Atomization energy at 298.15 K (kcal/mol): -2188.939017191
Atomization enthalpy at 298.15 K (kcal/mol): -2201.979909229
Atomization free energy at 298.15 K (kcal/mol): -2020.5664298201