Molecule SMILES: CC12CCC1(C)C(=O)C2
Rotational constants A, B, C (GHz): 2.16471, 1.54926, 1.42216
Dipole moment mu (Debye): 2.8998
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1094.4811
Zero-point vibrational energy (Hartree): 0.180709
Internal energy at 0 K (Hartree): -387.099973
Internal energy at 298.15 K (Hartree): -387.090687
Enthalpy at 298.15 K (Hartree): -387.089743
Free energy at 298.15 K (Hartree): -387.133838
Heat capacity at 298.15 K (cal/mol K): 35.353
Atomization energy at 0 K (kcal/mol): -2044.387926478
Atomization energy at 298.15 K (kcal/mol): -2057.2255056001
Atomization enthalpy at 298.15 K (kcal/mol): -2069.080405628
Atomization free energy at 298.15 K (kcal/mol): -1903.0126588141