Molecule SMILES: CCCCCCCC=O
Rotational constants A, B, C (GHz): 9.72735, 0.35903, 0.35476
Dipole moment mu (Debye): 2.8954
Isotropic polarizability alpha (Bohr^3): 92.37
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 3057.7248
Zero-point vibrational energy (Hartree): 0.226319
Internal energy at 0 K (Hartree): -389.517661
Internal energy at 298.15 K (Hartree): -389.505951
Enthalpy at 298.15 K (Hartree): -389.505007
Free energy at 298.15 K (Hartree): -389.556537
Heat capacity at 298.15 K (cal/mol K): 40.237
Atomization energy at 0 K (kcal/mol): -2305.805665842
Atomization energy at 298.15 K (kcal/mol): -2320.6763741241
Atomization enthalpy at 298.15 K (kcal/mol): -2334.903258172
Atomization free energy at 298.15 K (kcal/mol): -2140.8329222331