Molecule SMILES: CC1CCC1CC(C)=O
Rotational constants A, B, C (GHz): 3.17822, 0.91379, 0.77437
Dipole moment mu (Debye): 2.4661
Isotropic polarizability alpha (Bohr^3): 86.02
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1564.4924
Zero-point vibrational energy (Hartree): 0.203639
Internal energy at 0 K (Hartree): -388.310155
Internal energy at 298.15 K (Hartree): -388.299806
Enthalpy at 298.15 K (Hartree): -388.298862
Free energy at 298.15 K (Hartree): -388.346611
Heat capacity at 298.15 K (cal/mol K): 37.569
Atomization energy at 0 K (kcal/mol): -2175.9364032021
Atomization energy at 298.15 K (kcal/mol): -2189.8840457451
Atomization enthalpy at 298.15 K (kcal/mol): -2202.924937783
Atomization free energy at 298.15 K (kcal/mol): -2022.8160495851