Molecule SMILES: Cn1c(c(cn1)C#C)N
Rotational constants A, B, C (GHz): 3.45586, 1.29769, 0.95065
Dipole moment mu (Debye): 3.3685
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2021
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1188.8844
Zero-point vibrational energy (Hartree): 0.124652
Internal energy at 0 K (Hartree): -396.922505
Internal energy at 298.15 K (Hartree): -396.913575
Enthalpy at 298.15 K (Hartree): -396.912631
Free energy at 298.15 K (Hartree): -396.956086
Heat capacity at 298.15 K (cal/mol K): 32.665
Atomization energy at 0 K (kcal/mol): -1624.231117911
Atomization energy at 298.15 K (kcal/mol): -1632.848071499
Atomization enthalpy at 298.15 K (kcal/mol): -1641.737991502
Atomization free energy at 298.15 K (kcal/mol): -1515.436745036