Molecule SMILES: CC#Cc1cnoc1N
Rotational constants A, B, C (GHz): 3.70968, 0.95241, 0.76187
Dipole moment mu (Debye): 4.0254
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2035
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1439.9361
Zero-point vibrational energy (Hartree): 0.11229
Internal energy at 0 K (Hartree): -416.78967
Internal energy at 298.15 K (Hartree): -416.780803
Enthalpy at 298.15 K (Hartree): -416.779859
Free energy at 298.15 K (Hartree): -416.824707
Heat capacity at 298.15 K (cal/mol K): 31.361
Atomization energy at 0 K (kcal/mol): -1553.146898391
Atomization energy at 298.15 K (kcal/mol): -1560.914832302
Atomization enthalpy at 298.15 K (kcal/mol): -1569.2117563
Atomization free energy at 298.15 K (kcal/mol): -1452.0037427531