Molecule SMILES: OCC1CCOC1C#C
Rotational constants A, B, C (GHz): 2.1712, 1.5547, 1.07749
Dipole moment mu (Debye): 1.4745
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1158.6618
Zero-point vibrational energy (Hartree): 0.159396
Internal energy at 0 K (Hartree): -422.986794
Internal energy at 298.15 K (Hartree): -422.977831
Enthalpy at 298.15 K (Hartree): -422.976887
Free energy at 298.15 K (Hartree): -423.020915
Heat capacity at 298.15 K (cal/mol K): 33.522
Atomization energy at 0 K (kcal/mol): -1837.033852518
Atomization energy at 298.15 K (kcal/mol): -1848.2963840501
Atomization enthalpy at 298.15 K (kcal/mol): -1858.965292068
Atomization free energy at 298.15 K (kcal/mol): -1708.934165258