Molecule SMILES: CCC1=C(CC(=O)C1)C
Rotational constants A, B, C (GHz): 2.30438, 1.22816, 0.85685
Dipole moment mu (Debye): 3.0551
Isotropic polarizability alpha (Bohr^3): 86.63
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1398.9166
Zero-point vibrational energy (Hartree): 0.180744
Internal energy at 0 K (Hartree): -387.142312
Internal energy at 298.15 K (Hartree): -387.132539
Enthalpy at 298.15 K (Hartree): -387.131595
Free energy at 298.15 K (Hartree): -387.177642
Heat capacity at 298.15 K (cal/mol K): 35.792
Atomization energy at 0 K (kcal/mol): -2070.9560300291
Atomization energy at 298.15 K (kcal/mol): -2083.4880122681
Atomization enthalpy at 298.15 K (kcal/mol): -2095.342912296
Atomization free energy at 298.15 K (kcal/mol): -1930.5000630501