Molecule SMILES: CNc1c[nH]nc1C#C
Rotational constants A, B, C (GHz): 2.1609, 1.61122, 0.93218
Dipole moment mu (Debye): 3.0606
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.1921
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 1210.5556
Zero-point vibrational energy (Hartree): 0.12495
Internal energy at 0 K (Hartree): -396.908049
Internal energy at 298.15 K (Hartree): -396.899373
Enthalpy at 298.15 K (Hartree): -396.898429
Free energy at 298.15 K (Hartree): -396.941425
Heat capacity at 298.15 K (cal/mol K): 32.211
Atomization energy at 0 K (kcal/mol): -1615.159847807
Atomization energy at 298.15 K (kcal/mol): -1623.936188681
Atomization enthalpy at 298.15 K (kcal/mol): -1632.826108684
Atomization free energy at 298.15 K (kcal/mol): -1506.236835587