Molecule SMILES: CC1(CC1)C2(CC2)C=O
Rotational constants A, B, C (GHz): 2.53295, 1.41731, 1.06779
Dipole moment mu (Debye): 2.8249
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1197.2866
Zero-point vibrational energy (Hartree): 0.181089
Internal energy at 0 K (Hartree): -387.075178
Internal energy at 298.15 K (Hartree): -387.065979
Enthalpy at 298.15 K (Hartree): -387.065035
Free energy at 298.15 K (Hartree): -387.10928
Heat capacity at 298.15 K (cal/mol K): 35.503
Atomization energy at 0 K (kcal/mol): -2028.8288408231
Atomization energy at 298.15 K (kcal/mol): -2041.7210132281
Atomization enthalpy at 298.15 K (kcal/mol): -2053.575913256
Atomization free energy at 298.15 K (kcal/mol): -1887.6022927921