Molecule SMILES: CC1CCCC(C=O)=C1
Rotational constants A, B, C (GHz): 2.89443, 1.10396, 0.84207
Dipole moment mu (Debye): 3.5503
Isotropic polarizability alpha (Bohr^3): 88.4
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1397.2815
Zero-point vibrational energy (Hartree): 0.183297
Internal energy at 0 K (Hartree): -387.137417
Internal energy at 298.15 K (Hartree): -387.128575
Enthalpy at 298.15 K (Hartree): -387.127631
Free energy at 298.15 K (Hartree): -387.170977
Heat capacity at 298.15 K (cal/mol K): 33.683
Atomization energy at 0 K (kcal/mol): -2067.8843734741
Atomization energy at 298.15 K (kcal/mol): -2081.0005665921
Atomization enthalpy at 298.15 K (kcal/mol): -2092.85546662
Atomization free energy at 298.15 K (kcal/mol): -1926.3177155651