Molecule SMILES: CC(C)C1CC1(O)C=O
Rotational constants A, B, C (GHz): 2.55634, 1.02254, 0.98042
Dipole moment mu (Debye): 2.5919
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1369.2448
Zero-point vibrational energy (Hartree): 0.178923
Internal energy at 0 K (Hartree): -424.230942
Internal energy at 298.15 K (Hartree): -424.220577
Enthalpy at 298.15 K (Hartree): -424.219633
Free energy at 298.15 K (Hartree): -424.266093
Heat capacity at 298.15 K (cal/mol K): 38.108
Atomization energy at 0 K (kcal/mol): -1989.8962999361
Atomization energy at 298.15 K (kcal/mol): -2002.0561693381
Atomization enthalpy at 298.15 K (kcal/mol): -2013.911069366
Atomization free energy at 298.15 K (kcal/mol): -1849.0719851741