Molecule SMILES: OC1C(OC1C#C)C#C
Rotational constants A, B, C (GHz): 3.78637, 1.05976, 0.89577
Dipole moment mu (Debye): 2.566
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1254.8712
Zero-point vibrational energy (Hartree): 0.108846
Internal energy at 0 K (Hartree): -420.520282
Internal energy at 298.15 K (Hartree): -420.511115
Enthalpy at 298.15 K (Hartree): -420.51017
Free energy at 298.15 K (Hartree): -420.554621
Heat capacity at 298.15 K (cal/mol K): 33.214
Atomization energy at 0 K (kcal/mol): -1544.9786137381
Atomization energy at 298.15 K (kcal/mol): -1552.558922458
Atomization enthalpy at 298.15 K (kcal/mol): -1560.855218947
Atomization free energy at 298.15 K (kcal/mol): -1443.757646984