Molecule SMILES: CC1(C)C2CC(=O)C12O
Rotational constants A, B, C (GHz): 2.54694, 1.50619, 1.22004
Dipole moment mu (Debye): 2.5949
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1098.9847
Zero-point vibrational energy (Hartree): 0.156901
Internal energy at 0 K (Hartree): -423.021432
Internal energy at 298.15 K (Hartree): -423.012239
Enthalpy at 298.15 K (Hartree): -423.011295
Free energy at 298.15 K (Hartree): -423.054762
Heat capacity at 298.15 K (cal/mol K): 35.126
Atomization energy at 0 K (kcal/mol): -1858.7695092601
Atomization energy at 298.15 K (kcal/mol): -1869.8877137221
Atomization enthalpy at 298.15 K (kcal/mol): -1880.5566217401
Atomization free energy at 298.15 K (kcal/mol): -1730.1734623811