Molecule SMILES: O=C1C(OC1C#C)C#C
Rotational constants A, B, C (GHz): 4.02392, 1.06365, 0.89221
Dipole moment mu (Debye): 0.563
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1230.0038
Zero-point vibrational energy (Hartree): 0.085012
Internal energy at 0 K (Hartree): -419.336475
Internal energy at 298.15 K (Hartree): -419.327868
Enthalpy at 298.15 K (Hartree): -419.326924
Free energy at 298.15 K (Hartree): -419.370467
Heat capacity at 298.15 K (cal/mol K): 30.79
Atomization energy at 0 K (kcal/mol): -1429.9806868891
Atomization energy at 298.15 K (kcal/mol): -1436.1352951611
Atomization enthalpy at 298.15 K (kcal/mol): -1443.246227149
Atomization free energy at 298.15 K (kcal/mol): -1341.912936284