Molecule SMILES: CCC(O)CC1(C)CC1
Rotational constants A, B, C (GHz): 3.22067, 0.83096, 0.7446
Dipole moment mu (Debye): 1.3425
Isotropic polarizability alpha (Bohr^3): 89.54
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1677.2955
Zero-point vibrational energy (Hartree): 0.226954
Internal energy at 0 K (Hartree): -389.488335
Internal energy at 298.15 K (Hartree): -389.477408
Enthalpy at 298.15 K (Hartree): -389.476464
Free energy at 298.15 K (Hartree): -389.524423
Heat capacity at 298.15 K (cal/mol K): 41.077
Atomization energy at 0 K (kcal/mol): -2287.4033369081
Atomization energy at 298.15 K (kcal/mol): -2302.7653847371
Atomization enthalpy at 298.15 K (kcal/mol): -2316.992268785
Atomization free energy at 298.15 K (kcal/mol): -2120.681098207