Molecule SMILES: COCCCCCC=O
Rotational constants A, B, C (GHz): 10.54724, 0.36741, 0.36318
Dipole moment mu (Debye): 3.0877
Isotropic polarizability alpha (Bohr^3): 85.7
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 2921.8481
Zero-point vibrational energy (Hartree): 0.202548
Internal energy at 0 K (Hartree): -425.430323
Internal energy at 298.15 K (Hartree): -425.418847
Enthalpy at 298.15 K (Hartree): -425.417903
Free energy at 298.15 K (Hartree): -425.469091
Heat capacity at 298.15 K (cal/mol K): 38.45
Atomization energy at 0 K (kcal/mol): -2114.6670519511
Atomization energy at 298.15 K (kcal/mol): -2127.9068643421
Atomization enthalpy at 298.15 K (kcal/mol): -2140.94775638
Atomization free energy at 298.15 K (kcal/mol): -1962.74147547