Molecule SMILES: CC#Cc1c(ocn1)N
Rotational constants A, B, C (GHz): 3.6867, 0.97384, 0.7748
Dipole moment mu (Debye): 3.0441
Isotropic polarizability alpha (Bohr^3): 81.93
HOMO energy (Hartree): -0.1928
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1423.6373
Zero-point vibrational energy (Hartree): 0.112644
Internal energy at 0 K (Hartree): -416.819505
Internal energy at 298.15 K (Hartree): -416.810659
Enthalpy at 298.15 K (Hartree): -416.809715
Free energy at 298.15 K (Hartree): -416.85441
Heat capacity at 298.15 K (cal/mol K): 31.094
Atomization energy at 0 K (kcal/mol): -1571.868629406
Atomization energy at 298.15 K (kcal/mol): -1579.649741006
Atomization enthalpy at 298.15 K (kcal/mol): -1587.946665004
Atomization free energy at 298.15 K (kcal/mol): -1470.64264258