Molecule SMILES: CC1CC1CCC(C)=O
Rotational constants A, B, C (GHz): 3.85481, 0.67342, 0.6087
Dipole moment mu (Debye): 2.504
Isotropic polarizability alpha (Bohr^3): 87.14
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1906.7252
Zero-point vibrational energy (Hartree): 0.202894
Internal energy at 0 K (Hartree): -388.308681
Internal energy at 298.15 K (Hartree): -388.297788
Enthalpy at 298.15 K (Hartree): -388.296844
Free energy at 298.15 K (Hartree): -388.346372
Heat capacity at 298.15 K (cal/mol K): 38.605
Atomization energy at 0 K (kcal/mol): -2175.011454936
Atomization energy at 298.15 K (kcal/mol): -2188.6177325831
Atomization enthalpy at 298.15 K (kcal/mol): -2201.658624621
Atomization free energy at 298.15 K (kcal/mol): -2022.666074934