Molecule SMILES: Cn1c(cnc1C#C)N
Rotational constants A, B, C (GHz): 3.40651, 1.34353, 0.97188
Dipole moment mu (Debye): 4.322
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.193
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1161.7658
Zero-point vibrational energy (Hartree): 0.124571
Internal energy at 0 K (Hartree): -396.932312
Internal energy at 298.15 K (Hartree): -396.923414
Enthalpy at 298.15 K (Hartree): -396.92247
Free energy at 298.15 K (Hartree): -396.965749
Heat capacity at 298.15 K (cal/mol K): 32.586
Atomization energy at 0 K (kcal/mol): -1630.385098674
Atomization energy at 298.15 K (kcal/mol): -1639.02213255
Atomization enthalpy at 298.15 K (kcal/mol): -1647.912052553
Atomization free energy at 298.15 K (kcal/mol): -1521.500364503