Molecule SMILES: C#Cc1ccncn1
Rotational constants A, B, C (GHz): 6.2481, 1.58338, 1.26325
Dipole moment mu (Debye): 2.3272
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0652
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 880.1414
Zero-point vibrational energy (Hartree): 0.085689
Internal energy at 0 K (Hartree): -340.40165
Internal energy at 298.15 K (Hartree): -340.395413
Enthalpy at 298.15 K (Hartree): -340.394468
Free energy at 298.15 K (Hartree): -340.432031
Heat capacity at 298.15 K (cal/mol K): 23.273
Atomization energy at 0 K (kcal/mol): -1350.527379836
Atomization energy at 298.15 K (kcal/mol): -1357.2800041851
Atomization enthalpy at 298.15 K (kcal/mol): -1363.797940168
Atomization free energy at 298.15 K (kcal/mol): -1269.216646143