Molecule SMILES: CC12CCC(O1)C(=O)C2
Rotational constants A, B, C (GHz): 2.79842, 1.61118, 1.33504
Dipole moment mu (Debye): 2.7643
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1023.3458
Zero-point vibrational energy (Hartree): 0.16021
Internal energy at 0 K (Hartree): -423.069268
Internal energy at 298.15 K (Hartree): -423.061565
Enthalpy at 298.15 K (Hartree): -423.060621
Free energy at 298.15 K (Hartree): -423.101172
Heat capacity at 298.15 K (cal/mol K): 30.86
Atomization energy at 0 K (kcal/mol): -1888.7870297841
Atomization energy at 298.15 K (kcal/mol): -1900.840222656
Atomization enthalpy at 298.15 K (kcal/mol): -1911.5091306741
Atomization free energy at 298.15 K (kcal/mol): -1759.2961550711