Molecule SMILES: CC12OC1C1(CC21)C=O
Rotational constants A, B, C (GHz): 3.10769, 1.2928, 1.17041
Dipole moment mu (Debye): 2.9936
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1108.3286
Zero-point vibrational energy (Hartree): 0.133692
Internal energy at 0 K (Hartree): -421.770474
Internal energy at 298.15 K (Hartree): -421.762374
Enthalpy at 298.15 K (Hartree): -421.76143
Free energy at 298.15 K (Hartree): -421.803035
Heat capacity at 298.15 K (cal/mol K): 30.995
Atomization energy at 0 K (kcal/mol): -1701.633725552
Atomization energy at 298.15 K (kcal/mol): -1711.6606918631
Atomization enthalpy at 298.15 K (kcal/mol): -1721.143607871
Atomization free energy at 298.15 K (kcal/mol): -1585.9260860241