Molecule SMILES: CC1(C)C(O)CC1=O
Rotational constants A, B, C (GHz): 2.65901, 1.93752, 1.50571
Dipole moment mu (Debye): 2.8895
Isotropic polarizability alpha (Bohr^3): 68.13
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 921.6861
Zero-point vibrational energy (Hartree): 0.150828
Internal energy at 0 K (Hartree): -384.952142
Internal energy at 298.15 K (Hartree): -384.943141
Enthalpy at 298.15 K (Hartree): -384.942197
Free energy at 298.15 K (Hartree): -384.985367
Heat capacity at 298.15 K (cal/mol K): 32.977
Atomization energy at 0 K (kcal/mol): -1719.137461598
Atomization energy at 298.15 K (kcal/mol): -1729.4869675351
Atomization enthalpy at 298.15 K (kcal/mol): -1739.563507057
Atomization free energy at 298.15 K (kcal/mol): -1599.602644679