Molecule SMILES: CC12CC1C(=O)C1CC21
Rotational constants A, B, C (GHz): 2.54966, 1.64733, 1.28519
Dipole moment mu (Debye): 3.4237
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1052.5932
Zero-point vibrational energy (Hartree): 0.160048
Internal energy at 0 K (Hartree): -385.894319
Internal energy at 298.15 K (Hartree): -385.886571
Enthalpy at 298.15 K (Hartree): -385.885627
Free energy at 298.15 K (Hartree): -385.926202
Heat capacity at 298.15 K (cal/mol K): 31.247
Atomization energy at 0 K (kcal/mol): -1915.680810506
Atomization energy at 298.15 K (kcal/mol): -1927.7063929821
Atomization enthalpy at 298.15 K (kcal/mol): -1938.375301
Atomization free energy at 298.15 K (kcal/mol): -1786.432781776