Molecule SMILES: OC1(CCCOC1)C#C
Rotational constants A, B, C (GHz): 2.30837, 1.40887, 1.32557
Dipole moment mu (Debye): 0.4265
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1098.0082
Zero-point vibrational energy (Hartree): 0.158792
Internal energy at 0 K (Hartree): -422.995967
Internal energy at 298.15 K (Hartree): -422.987219
Enthalpy at 298.15 K (Hartree): -422.986274
Free energy at 298.15 K (Hartree): -423.028845
Heat capacity at 298.15 K (cal/mol K): 34.141
Atomization energy at 0 K (kcal/mol): -1842.7899925751
Atomization energy at 298.15 K (kcal/mol): -1854.187438542
Atomization enthalpy at 298.15 K (kcal/mol): -1864.855719051
Atomization free energy at 298.15 K (kcal/mol): -1713.910311628