Molecule SMILES: COC1OC(C=C1)C#C
Rotational constants A, B, C (GHz): 3.98952, 1.02549, 0.87346
Dipole moment mu (Debye): 0.7776
Isotropic polarizability alpha (Bohr^3): 77.0
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1322.284
Zero-point vibrational energy (Hartree): 0.133971
Internal energy at 0 K (Hartree): -421.780965
Internal energy at 298.15 K (Hartree): -421.772118
Enthalpy at 298.15 K (Hartree): -421.771174
Free energy at 298.15 K (Hartree): -421.815034
Heat capacity at 298.15 K (cal/mol K): 32.207
Atomization energy at 0 K (kcal/mol): -1708.216922471
Atomization energy at 298.15 K (kcal/mol): -1717.775139559
Atomization enthalpy at 298.15 K (kcal/mol): -1727.258055567
Atomization free energy at 298.15 K (kcal/mol): -1593.455566515