Molecule SMILES: CC1CC(C)(CO1)C=O
Rotational constants A, B, C (GHz): 3.08551, 1.08746, 1.04872
Dipole moment mu (Debye): 2.5058
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1274.8269
Zero-point vibrational energy (Hartree): 0.180938
Internal energy at 0 K (Hartree): -424.250866
Internal energy at 298.15 K (Hartree): -424.241224
Enthalpy at 298.15 K (Hartree): -424.24028
Free energy at 298.15 K (Hartree): -424.285819
Heat capacity at 298.15 K (cal/mol K): 35.392
Atomization energy at 0 K (kcal/mol): -2002.398789252
Atomization energy at 298.15 K (kcal/mol): -2015.0123476611
Atomization enthalpy at 298.15 K (kcal/mol): -2026.867247689
Atomization free energy at 298.15 K (kcal/mol): -1861.4502277081