Molecule SMILES: CC1COCCC(=O)C1
Rotational constants A, B, C (GHz): 2.10413, 1.50606, 0.96794
Dipole moment mu (Debye): 2.0123
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1259.4134
Zero-point vibrational energy (Hartree): 0.182922
Internal energy at 0 K (Hartree): -424.253103
Internal energy at 298.15 K (Hartree): -424.244137
Enthalpy at 298.15 K (Hartree): -424.243192
Free energy at 298.15 K (Hartree): -424.287521
Heat capacity at 298.15 K (cal/mol K): 33.867
Atomization energy at 0 K (kcal/mol): -2003.8025268851
Atomization energy at 298.15 K (kcal/mol): -2016.8402813781
Atomization enthalpy at 298.15 K (kcal/mol): -2028.694553897
Atomization free energy at 298.15 K (kcal/mol): -1862.5182480261