Molecule SMILES: CC1CC2CC(C2)C1=O
Rotational constants A, B, C (GHz): 2.54565, 1.66287, 1.23468
Dipole moment mu (Debye): 2.9661
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1090.0712
Zero-point vibrational energy (Hartree): 0.184667
Internal energy at 0 K (Hartree): -387.118025
Internal energy at 298.15 K (Hartree): -387.110039
Enthalpy at 298.15 K (Hartree): -387.109095
Free energy at 298.15 K (Hartree): -387.150418
Heat capacity at 298.15 K (cal/mol K): 31.907
Atomization energy at 0 K (kcal/mol): -2055.7157189461
Atomization energy at 298.15 K (kcal/mol): -2069.3690597681
Atomization enthalpy at 298.15 K (kcal/mol): -2081.223959796
Atomization free energy at 298.15 K (kcal/mol): -1913.4167580341