Molecule SMILES: C#CC1=C(COC1)C#C
Rotational constants A, B, C (GHz): 1.88757, 1.77214, 0.92462
Dipole moment mu (Debye): 1.23
Isotropic polarizability alpha (Bohr^3): 88.24
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 1197.0133
Zero-point vibrational energy (Hartree): 0.110429
Internal energy at 0 K (Hartree): -383.432506
Internal energy at 298.15 K (Hartree): -383.423772
Enthalpy at 298.15 K (Hartree): -383.422828
Free energy at 298.15 K (Hartree): -383.46663
Heat capacity at 298.15 K (cal/mol K): 31.54
Atomization energy at 0 K (kcal/mol): -1626.574236517
Atomization energy at 298.15 K (kcal/mol): -1634.4268841431
Atomization enthalpy at 298.15 K (kcal/mol): -1642.723808141
Atomization free energy at 298.15 K (kcal/mol): -1525.4743790001