Molecule SMILES: CCCC1CC1C=O
Rotational constants A, B, C (GHz): 4.2677, 0.90651, 0.80037
Dipole moment mu (Debye): 3.4136
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1458.6296
Zero-point vibrational energy (Hartree): 0.175633
Internal energy at 0 K (Hartree): -349.011479
Internal energy at 298.15 K (Hartree): -349.002335
Enthalpy at 298.15 K (Hartree): -349.001391
Free energy at 298.15 K (Hartree): -349.045939
Heat capacity at 298.15 K (cal/mol K): 32.733
Atomization energy at 0 K (kcal/mol): -1892.7051959801
Atomization energy at 298.15 K (kcal/mol): -1904.7427011271
Atomization enthalpy at 298.15 K (kcal/mol): -1916.005232659
Atomization free energy at 298.15 K (kcal/mol): -1760.830414576