Molecule SMILES: CC1(C)C2CC2(O)C1=O
Rotational constants A, B, C (GHz): 2.45411, 1.5408, 1.23892
Dipole moment mu (Debye): 2.4553
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1094.2183
Zero-point vibrational energy (Hartree): 0.156869
Internal energy at 0 K (Hartree): -423.021177
Internal energy at 298.15 K (Hartree): -423.01191
Enthalpy at 298.15 K (Hartree): -423.010966
Free energy at 298.15 K (Hartree): -423.05464
Heat capacity at 298.15 K (cal/mol K): 35.213
Atomization energy at 0 K (kcal/mol): -1858.6094944651
Atomization energy at 298.15 K (kcal/mol): -1869.6812632611
Atomization enthalpy at 298.15 K (kcal/mol): -1880.350171279
Atomization free energy at 298.15 K (kcal/mol): -1730.0969062831