Molecule SMILES: OC1C2OC2C=C1C#C
Rotational constants A, B, C (GHz): 3.317, 1.39112, 1.0846
Dipole moment mu (Debye): 1.9811
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 1072.9455
Zero-point vibrational energy (Hartree): 0.111814
Internal energy at 0 K (Hartree): -420.573557
Internal energy at 298.15 K (Hartree): -420.565806
Enthalpy at 298.15 K (Hartree): -420.564862
Free energy at 298.15 K (Hartree): -420.60578
Heat capacity at 298.15 K (cal/mol K): 29.922
Atomization energy at 0 K (kcal/mol): -1578.4091557131
Atomization energy at 298.15 K (kcal/mol): -1586.878017177
Atomization enthalpy at 298.15 K (kcal/mol): -1595.174941175
Atomization free energy at 298.15 K (kcal/mol): -1475.860379915