Molecule SMILES: CCCCCCC=O
Rotational constants A, B, C (GHz): 10.72399, 0.51411, 0.50597
Dipole moment mu (Debye): 2.8835
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 2182.5671
Zero-point vibrational energy (Hartree): 0.197932
Internal energy at 0 K (Hartree): -350.229169
Internal energy at 298.15 K (Hartree): -350.218814
Enthalpy at 298.15 K (Hartree): -350.21787
Free energy at 298.15 K (Hartree): -350.265851
Heat capacity at 298.15 K (cal/mol K): 35.37
Atomization energy at 0 K (kcal/mol): -2028.9650102761
Atomization energy at 298.15 K (kcal/mol): -2042.0197075121
Atomization enthalpy at 298.15 K (kcal/mol): -2054.468231054
Atomization free energy at 298.15 K (kcal/mol): -1885.1135920981