Molecule SMILES: OCC1OCC=C1C#C
Rotational constants A, B, C (GHz): 2.22371, 1.42236, 0.91401
Dipole moment mu (Debye): 2.5771
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1241.7733
Zero-point vibrational energy (Hartree): 0.134773
Internal energy at 0 K (Hartree): -421.793839
Internal energy at 298.15 K (Hartree): -421.785023
Enthalpy at 298.15 K (Hartree): -421.784079
Free energy at 298.15 K (Hartree): -421.827786
Heat capacity at 298.15 K (cal/mol K): 32.438
Atomization energy at 0 K (kcal/mol): -1716.295473337
Atomization energy at 298.15 K (kcal/mol): -1725.873143204
Atomization enthalpy at 298.15 K (kcal/mol): -1735.356059212
Atomization free energy at 298.15 K (kcal/mol): -1601.457561283