Molecule SMILES: CC1(C)C2CC(CO)C12
Rotational constants A, B, C (GHz): 3.22613, 1.02222, 0.94579
Dipole moment mu (Debye): 1.2032
Isotropic polarizability alpha (Bohr^3): 86.28
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1376.688
Zero-point vibrational energy (Hartree): 0.204865
Internal energy at 0 K (Hartree): -388.257779
Internal energy at 298.15 K (Hartree): -388.248
Enthalpy at 298.15 K (Hartree): -388.247055
Free energy at 298.15 K (Hartree): -388.29199
Heat capacity at 298.15 K (cal/mol K): 37.575
Atomization energy at 0 K (kcal/mol): -2143.0699918181
Atomization energy at 298.15 K (kcal/mol): -2157.3753144911
Atomization enthalpy at 298.15 K (kcal/mol): -2170.41557902
Atomization free energy at 298.15 K (kcal/mol): -1988.5408804961