Molecule SMILES: CNc1c[nH]c(n1)C#C
Rotational constants A, B, C (GHz): 6.2927, 0.8894, 0.78645
Dipole moment mu (Debye): 2.8892
Isotropic polarizability alpha (Bohr^3): 86.52
HOMO energy (Hartree): -0.1835
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.1733
Electronic spatial extent r2 (Bohr^2): 1412.6257
Zero-point vibrational energy (Hartree): 0.124731
Internal energy at 0 K (Hartree): -396.93106
Internal energy at 298.15 K (Hartree): -396.922351
Enthalpy at 298.15 K (Hartree): -396.921407
Free energy at 298.15 K (Hartree): -396.964404
Heat capacity at 298.15 K (cal/mol K): 32.288
Atomization energy at 0 K (kcal/mol): -1629.599457406
Atomization energy at 298.15 K (kcal/mol): -1638.355090483
Atomization enthalpy at 298.15 K (kcal/mol): -1647.245010486
Atomization free energy at 298.15 K (kcal/mol): -1520.656364898