Molecule SMILES: CNc1[nH]cc(n1)C#C
Rotational constants A, B, C (GHz): 6.14374, 0.89424, 0.79178
Dipole moment mu (Debye): 4.5309
Isotropic polarizability alpha (Bohr^3): 83.58
HOMO energy (Hartree): -0.1886
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1407.0283
Zero-point vibrational energy (Hartree): 0.124718
Internal energy at 0 K (Hartree): -396.932875
Internal energy at 298.15 K (Hartree): -396.924076
Enthalpy at 298.15 K (Hartree): -396.923132
Free energy at 298.15 K (Hartree): -396.966515
Heat capacity at 298.15 K (cal/mol K): 32.382
Atomization energy at 0 K (kcal/mol): -1630.738386241
Atomization energy at 298.15 K (kcal/mol): -1639.437543508
Atomization enthalpy at 298.15 K (kcal/mol): -1648.327463511
Atomization free energy at 298.15 K (kcal/mol): -1521.981036397