Molecule SMILES: C#CCCCCCC=O
Rotational constants A, B, C (GHz): 9.21401, 0.39972, 0.39143
Dipole moment mu (Debye): 2.2477
Isotropic polarizability alpha (Bohr^3): 87.31
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 2651.4643
Zero-point vibrational energy (Hartree): 0.179016
Internal energy at 0 K (Hartree): -387.073932
Internal energy at 298.15 K (Hartree): -387.062993
Enthalpy at 298.15 K (Hartree): -387.062049
Free energy at 298.15 K (Hartree): -387.111777
Heat capacity at 298.15 K (cal/mol K): 37.675
Atomization energy at 0 K (kcal/mol): -2028.0469646091
Atomization energy at 298.15 K (kcal/mol): -2039.847271354
Atomization enthalpy at 298.15 K (kcal/mol): -2051.702171382
Atomization free energy at 298.15 K (kcal/mol): -1889.169182765