Molecule SMILES: Cn1cc(cc1C#C)N
Rotational constants A, B, C (GHz): 3.21014, 1.22237, 0.89131
Dipole moment mu (Debye): 1.9621
Isotropic polarizability alpha (Bohr^3): 89.97
HOMO energy (Hartree): -0.1777
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 1269.5649
Zero-point vibrational energy (Hartree): 0.135583
Internal energy at 0 K (Hartree): -380.872026
Internal energy at 298.15 K (Hartree): -380.862676
Enthalpy at 298.15 K (Hartree): -380.861731
Free energy at 298.15 K (Hartree): -380.906482
Heat capacity at 298.15 K (cal/mol K): 34.317
Atomization energy at 0 K (kcal/mol): -1741.159262444
Atomization energy at 298.15 K (kcal/mol): -1750.401842505
Atomization enthalpy at 298.15 K (kcal/mol): -1759.884131004
Atomization free energy at 298.15 K (kcal/mol): -1626.536585977