Molecule SMILES: OC1C2OC1(C=C2)C#C
Rotational constants A, B, C (GHz): 2.67463, 1.7507, 1.2915
Dipole moment mu (Debye): 1.2871
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 970.9793
Zero-point vibrational energy (Hartree): 0.111392
Internal energy at 0 K (Hartree): -420.537809
Internal energy at 298.15 K (Hartree): -420.530428
Enthalpy at 298.15 K (Hartree): -420.529484
Free energy at 298.15 K (Hartree): -420.569321
Heat capacity at 298.15 K (cal/mol K): 29.772
Atomization energy at 0 K (kcal/mol): -1555.976963981
Atomization energy at 298.15 K (kcal/mol): -1564.678003775
Atomization enthalpy at 298.15 K (kcal/mol): -1572.974927773
Atomization free energy at 298.15 K (kcal/mol): -1452.982029284