Molecule SMILES: CCC(O)C1C(C)C1C
Rotational constants A, B, C (GHz): 2.33687, 1.04618, 0.85988
Dipole moment mu (Debye): 1.4589
Isotropic polarizability alpha (Bohr^3): 89.34
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1518.3647
Zero-point vibrational energy (Hartree): 0.22666
Internal energy at 0 K (Hartree): -389.486221
Internal energy at 298.15 K (Hartree): -389.474782
Enthalpy at 298.15 K (Hartree): -389.473838
Free energy at 298.15 K (Hartree): -389.522889
Heat capacity at 298.15 K (cal/mol K): 41.705
Atomization energy at 0 K (kcal/mol): -2286.0767828821
Atomization energy at 298.15 K (kcal/mol): -2301.117546103
Atomization enthalpy at 298.15 K (kcal/mol): -2315.344430151
Atomization free energy at 298.15 K (kcal/mol): -2119.718499401