Molecule SMILES: C#Cc1c(coc1N)N
Rotational constants A, B, C (GHz): 2.06261, 1.87255, 0.98351
Dipole moment mu (Debye): 0.395
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.1769
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1130.3585
Zero-point vibrational energy (Hartree): 0.112389
Internal energy at 0 K (Hartree): -416.802082
Internal energy at 298.15 K (Hartree): -416.793284
Enthalpy at 298.15 K (Hartree): -416.79234
Free energy at 298.15 K (Hartree): -416.834984
Heat capacity at 298.15 K (cal/mol K): 33.565
Atomization energy at 0 K (kcal/mol): -1560.935540099
Atomization energy at 298.15 K (kcal/mol): -1568.746772131
Atomization enthalpy at 298.15 K (kcal/mol): -1577.043696129
Atomization free energy at 298.15 K (kcal/mol): -1458.452652746