Molecule SMILES: CC1=C(C(=O)CC1)C
Rotational constants A, B, C (GHz): 2.93124, 2.00377, 1.22594
Dipole moment mu (Debye): 3.6953
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 995.1041
Zero-point vibrational energy (Hartree): 0.152788
Internal energy at 0 K (Hartree): -347.866292
Internal energy at 298.15 K (Hartree): -347.857598
Enthalpy at 298.15 K (Hartree): -347.856654
Free energy at 298.15 K (Hartree): -347.900628
Heat capacity at 298.15 K (cal/mol K): 30.716
Atomization energy at 0 K (kcal/mol): -1801.941666711
Atomization energy at 298.15 K (kcal/mol): -1812.4844454201
Atomization enthalpy at 298.15 K (kcal/mol): -1822.560984942
Atomization free energy at 298.15 K (kcal/mol): -1683.360035963