Molecule SMILES: C#Cc1c(cno1)N
Rotational constants A, B, C (GHz): 3.58831, 1.98716, 1.28078
Dipole moment mu (Debye): 4.0659
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.1786
Electronic spatial extent r2 (Bohr^2): 868.1289
Zero-point vibrational energy (Hartree): 0.08386
Internal energy at 0 K (Hartree): -377.476913
Internal energy at 298.15 K (Hartree): -377.469891
Enthalpy at 298.15 K (Hartree): -377.468947
Free energy at 298.15 K (Hartree): -377.507994
Heat capacity at 298.15 K (cal/mol K): 26.201
Atomization energy at 0 K (kcal/mol): -1261.07973694
Atomization energy at 298.15 K (kcal/mol): -1267.339139215
Atomization enthalpy at 298.15 K (kcal/mol): -1273.857702707
Atomization free energy at 298.15 K (kcal/mol): -1179.952235875