Molecule SMILES: CCCCOCCC#C
Rotational constants A, B, C (GHz): 11.01508, 0.40986, 0.40106
Dipole moment mu (Debye): 1.1154
Isotropic polarizability alpha (Bohr^3): 90.47
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 2725.7243
Zero-point vibrational energy (Hartree): 0.202478
Internal energy at 0 K (Hartree): -388.257961
Internal energy at 298.15 K (Hartree): -388.24648
Enthalpy at 298.15 K (Hartree): -388.245536
Free energy at 298.15 K (Hartree): -388.296123
Heat capacity at 298.15 K (cal/mol K): 39.768
Atomization energy at 0 K (kcal/mol): -2143.1841984561
Atomization energy at 298.15 K (kcal/mol): -2156.4215008111
Atomization enthalpy at 298.15 K (kcal/mol): -2169.462392849
Atomization free energy at 298.15 K (kcal/mol): -1991.1343751931