Molecule SMILES: CNc1c(cn[nH]1)C#C
Rotational constants A, B, C (GHz): 2.20432, 1.57902, 0.92975
Dipole moment mu (Debye): 3.9587
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.1937
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1213.2102
Zero-point vibrational energy (Hartree): 0.124992
Internal energy at 0 K (Hartree): -396.915016
Internal energy at 298.15 K (Hartree): -396.906187
Enthalpy at 298.15 K (Hartree): -396.905243
Free energy at 298.15 K (Hartree): -396.948658
Heat capacity at 298.15 K (cal/mol K): 32.361
Atomization energy at 0 K (kcal/mol): -1619.53170301
Atomization energy at 298.15 K (kcal/mol): -1628.212035007
Atomization enthalpy at 298.15 K (kcal/mol): -1637.10195501
Atomization free energy at 298.15 K (kcal/mol): -1510.7756081841