Molecule SMILES: CC1(C)CC(=O)C1(C)O
Rotational constants A, B, C (GHz): 2.05197, 1.54635, 1.37167
Dipole moment mu (Debye): 2.2062
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1113.0787
Zero-point vibrational energy (Hartree): 0.17865
Internal energy at 0 K (Hartree): -424.244139
Internal energy at 298.15 K (Hartree): -424.233851
Enthalpy at 298.15 K (Hartree): -424.232907
Free energy at 298.15 K (Hartree): -424.27842
Heat capacity at 298.15 K (cal/mol K): 38.811
Atomization energy at 0 K (kcal/mol): -1998.1775362091
Atomization energy at 298.15 K (kcal/mol): -2010.3857238041
Atomization enthalpy at 298.15 K (kcal/mol): -2022.2406238321
Atomization free energy at 298.15 K (kcal/mol): -1856.807288617