Molecule SMILES: CC1CCC(CC=O)=C1
Rotational constants A, B, C (GHz): 4.38604, 0.79455, 0.72272
Dipole moment mu (Debye): 2.5988
Isotropic polarizability alpha (Bohr^3): 87.12
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1606.4074
Zero-point vibrational energy (Hartree): 0.181604
Internal energy at 0 K (Hartree): -387.123367
Internal energy at 298.15 K (Hartree): -387.113839
Enthalpy at 298.15 K (Hartree): -387.112895
Free energy at 298.15 K (Hartree): -387.159099
Heat capacity at 298.15 K (cal/mol K): 34.461
Atomization energy at 0 K (kcal/mol): -2059.067872024
Atomization energy at 298.15 K (kcal/mol): -2071.7535939681
Atomization enthalpy at 298.15 K (kcal/mol): -2083.608493996
Atomization free energy at 298.15 K (kcal/mol): -1918.8641636631