Molecule SMILES: OC1CCC1OCC#C
Rotational constants A, B, C (GHz): 3.22935, 0.90831, 0.79373
Dipole moment mu (Debye): 2.3524
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1470.4399
Zero-point vibrational energy (Hartree): 0.157001
Internal energy at 0 K (Hartree): -422.961644
Internal energy at 298.15 K (Hartree): -422.952199
Enthalpy at 298.15 K (Hartree): -422.951255
Free energy at 298.15 K (Hartree): -422.99668
Heat capacity at 298.15 K (cal/mol K): 34.771
Atomization energy at 0 K (kcal/mol): -1821.252001168
Atomization energy at 298.15 K (kcal/mol): -1832.2120733621
Atomization enthalpy at 298.15 K (kcal/mol): -1842.88098138
Atomization free energy at 298.15 K (kcal/mol): -1693.726484643