Molecule SMILES: OCC1CC(CC#C)C1
Rotational constants A, B, C (GHz): 5.50573, 0.663, 0.62634
Dipole moment mu (Debye): 1.3589
Isotropic polarizability alpha (Bohr^3): 85.29
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1779.8792
Zero-point vibrational energy (Hartree): 0.180847
Internal energy at 0 K (Hartree): -387.042488
Internal energy at 298.15 K (Hartree): -387.032541
Enthalpy at 298.15 K (Hartree): -387.031597
Free energy at 298.15 K (Hartree): -387.078044
Heat capacity at 298.15 K (cal/mol K): 36.636
Atomization energy at 0 K (kcal/mol): -2008.315571613
Atomization energy at 298.15 K (kcal/mol): -2020.7383672861
Atomization enthalpy at 298.15 K (kcal/mol): -2032.593267314
Atomization free energy at 298.15 K (kcal/mol): -1868.0014216681