Molecule SMILES: CC(=O)C1CCC2CC12
Rotational constants A, B, C (GHz): 3.0472, 1.2239, 1.11764
Dipole moment mu (Debye): 2.6115
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1206.5058
Zero-point vibrational energy (Hartree): 0.183194
Internal energy at 0 K (Hartree): -387.118163
Internal energy at 298.15 K (Hartree): -387.109442
Enthalpy at 298.15 K (Hartree): -387.108498
Free energy at 298.15 K (Hartree): -387.152042
Heat capacity at 298.15 K (cal/mol K): 33.227
Atomization energy at 0 K (kcal/mol): -2055.802315188
Atomization energy at 298.15 K (kcal/mol): -2068.994436895
Atomization enthalpy at 298.15 K (kcal/mol): -2080.849336923
Atomization free energy at 298.15 K (kcal/mol): -1914.43583265