Molecule SMILES: O=C(C#C)C1(CO1)C#C
Rotational constants A, B, C (GHz): 3.02599, 1.36389, 1.01163
Dipole moment mu (Debye): 2.453
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.073
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1110.2054
Zero-point vibrational energy (Hartree): 0.084661
Internal energy at 0 K (Hartree): -419.333079
Internal energy at 298.15 K (Hartree): -419.324274
Enthalpy at 298.15 K (Hartree): -419.323329
Free energy at 298.15 K (Hartree): -419.366955
Heat capacity at 298.15 K (cal/mol K): 31.613
Atomization energy at 0 K (kcal/mol): -1427.8496663251
Atomization energy at 298.15 K (kcal/mol): -1433.8800278151
Atomization enthalpy at 298.15 K (kcal/mol): -1440.990332294
Atomization free energy at 298.15 K (kcal/mol): -1339.709124676