Molecule SMILES: CCC(=O)CCC(=O)C
Rotational constants A, B, C (GHz): 4.84125, 0.61731, 0.5732
Dipole moment mu (Debye): 1.8901
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1984.5997
Zero-point vibrational energy (Hartree): 0.177868
Internal energy at 0 K (Hartree): -424.281221
Internal energy at 298.15 K (Hartree): -424.269986
Enthalpy at 298.15 K (Hartree): -424.269042
Free energy at 298.15 K (Hartree): -424.319999
Heat capacity at 298.15 K (cal/mol K): 38.129
Atomization energy at 0 K (kcal/mol): -2021.4468249471
Atomization energy at 298.15 K (kcal/mol): -2033.0607615191
Atomization enthalpy at 298.15 K (kcal/mol): -2044.915661547
Atomization free energy at 298.15 K (kcal/mol): -1882.898485328