Molecule SMILES: COC1OCC(=C1)C#C
Rotational constants A, B, C (GHz): 4.97148, 0.89861, 0.81795
Dipole moment mu (Debye): 0.5258
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1403.8026
Zero-point vibrational energy (Hartree): 0.134229
Internal energy at 0 K (Hartree): -421.792737
Internal energy at 298.15 K (Hartree): -421.783811
Enthalpy at 298.15 K (Hartree): -421.782867
Free energy at 298.15 K (Hartree): -421.826746
Heat capacity at 298.15 K (cal/mol K): 32.299
Atomization energy at 0 K (kcal/mol): -1715.603958419
Atomization energy at 298.15 K (kcal/mol): -1725.112602296
Atomization enthalpy at 298.15 K (kcal/mol): -1734.595518304
Atomization free energy at 298.15 K (kcal/mol): -1600.804951923