Molecule SMILES: C#Cc1coc(n1)C#C
Rotational constants A, B, C (GHz): 6.22808, 0.95137, 0.8253
Dipole moment mu (Debye): 1.547
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 1281.8039
Zero-point vibrational energy (Hartree): 0.076234
Internal energy at 0 K (Hartree): -398.310765
Internal energy at 298.15 K (Hartree): -398.303149
Enthalpy at 298.15 K (Hartree): -398.302204
Free energy at 298.15 K (Hartree): -398.342949
Heat capacity at 298.15 K (cal/mol K): 28.335
Atomization energy at 0 K (kcal/mol): -1401.919111918
Atomization energy at 298.15 K (kcal/mol): -1407.8070288651
Atomization enthalpy at 298.15 K (kcal/mol): -1414.324337339
Atomization free energy at 298.15 K (kcal/mol): -1319.35022268