Molecule SMILES: CC1CC2C1CCC2=O
Rotational constants A, B, C (GHz): 2.84111, 1.37805, 1.16092
Dipole moment mu (Debye): 3.0839
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1147.5832
Zero-point vibrational energy (Hartree): 0.18394
Internal energy at 0 K (Hartree): -387.118359
Internal energy at 298.15 K (Hartree): -387.110098
Enthalpy at 298.15 K (Hartree): -387.109154
Free energy at 298.15 K (Hartree): -387.151352
Heat capacity at 298.15 K (cal/mol K): 32.411
Atomization energy at 0 K (kcal/mol): -2055.9253069521
Atomization energy at 298.15 K (kcal/mol): -2069.4060827991
Atomization enthalpy at 298.15 K (kcal/mol): -2081.260982827
Atomization free energy at 298.15 K (kcal/mol): -1914.00285144