Molecule SMILES: CCOCCCCC#C
Rotational constants A, B, C (GHz): 10.45378, 0.40258, 0.39332
Dipole moment mu (Debye): 1.019
Isotropic polarizability alpha (Bohr^3): 90.62
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 2752.2798
Zero-point vibrational energy (Hartree): 0.202431
Internal energy at 0 K (Hartree): -388.258114
Internal energy at 298.15 K (Hartree): -388.246636
Enthalpy at 298.15 K (Hartree): -388.245691
Free energy at 298.15 K (Hartree): -388.296187
Heat capacity at 298.15 K (cal/mol K): 39.809
Atomization energy at 0 K (kcal/mol): -2143.280207333
Atomization energy at 298.15 K (kcal/mol): -2156.5193922151
Atomization enthalpy at 298.15 K (kcal/mol): -2169.559656744
Atomization free energy at 298.15 K (kcal/mol): -1991.174535769