Molecule SMILES: CC1CCC(=O)C2CC12
Rotational constants A, B, C (GHz): 2.74142, 1.45366, 1.11528
Dipole moment mu (Debye): 3.4033
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1152.1901
Zero-point vibrational energy (Hartree): 0.184306
Internal energy at 0 K (Hartree): -387.118982
Internal energy at 298.15 K (Hartree): -387.110695
Enthalpy at 298.15 K (Hartree): -387.10975
Free energy at 298.15 K (Hartree): -387.151688
Heat capacity at 298.15 K (cal/mol K): 32.877
Atomization energy at 0 K (kcal/mol): -2056.3162450591
Atomization energy at 298.15 K (kcal/mol): -2069.7807056721
Atomization enthalpy at 298.15 K (kcal/mol): -2081.634978191
Atomization free energy at 298.15 K (kcal/mol): -1914.213694464