Molecule SMILES: O=C1C2OC3C2C13C#C
Rotational constants A, B, C (GHz): 2.96154, 1.66121, 1.22161
Dipole moment mu (Debye): 3.3686
Isotropic polarizability alpha (Bohr^3): 70.31
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 966.0653
Zero-point vibrational energy (Hartree): 0.087396
Internal energy at 0 K (Hartree): -419.331518
Internal energy at 298.15 K (Hartree): -419.324419
Enthalpy at 298.15 K (Hartree): -419.323475
Free energy at 298.15 K (Hartree): -419.363053
Heat capacity at 298.15 K (cal/mol K): 27.429
Atomization energy at 0 K (kcal/mol): -1426.8701247761
Atomization energy at 298.15 K (kcal/mol): -1433.97101662
Atomization enthalpy at 298.15 K (kcal/mol): -1441.081948608
Atomization free energy at 298.15 K (kcal/mol): -1337.260584558