Molecule SMILES: CCC#CCCCCO
Rotational constants A, B, C (GHz): 7.15357, 0.37677, 0.37166
Dipole moment mu (Debye): 1.4391
Isotropic polarizability alpha (Bohr^3): 93.03
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 2957.2628
Zero-point vibrational energy (Hartree): 0.203331
Internal energy at 0 K (Hartree): -388.270331
Internal energy at 298.15 K (Hartree): -388.258521
Enthalpy at 298.15 K (Hartree): -388.257576
Free energy at 298.15 K (Hartree): -388.310679
Heat capacity at 298.15 K (cal/mol K): 40.149
Atomization energy at 0 K (kcal/mol): -2150.9464847861
Atomization energy at 298.15 K (kcal/mol): -2163.9773366801
Atomization enthalpy at 298.15 K (kcal/mol): -2177.017601209
Atomization free energy at 298.15 K (kcal/mol): -2000.2683961971