Molecule SMILES: OC1CCCOC1C#C
Rotational constants A, B, C (GHz): 2.05841, 1.67043, 1.21269
Dipole moment mu (Debye): 1.9103
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1101.2218
Zero-point vibrational energy (Hartree): 0.159446
Internal energy at 0 K (Hartree): -422.996591
Internal energy at 298.15 K (Hartree): -422.98799
Enthalpy at 298.15 K (Hartree): -422.987046
Free energy at 298.15 K (Hartree): -423.029424
Heat capacity at 298.15 K (cal/mol K): 33.57
Atomization energy at 0 K (kcal/mol): -1843.1815581911
Atomization energy at 298.15 K (kcal/mol): -1854.6712479811
Atomization enthalpy at 298.15 K (kcal/mol): -1865.340155999
Atomization free energy at 298.15 K (kcal/mol): -1714.273639339