Molecule SMILES: Cn1cc(c(n1)C#C)N
Rotational constants A, B, C (GHz): 3.03992, 1.29943, 0.91676
Dipole moment mu (Debye): 3.0175
Isotropic polarizability alpha (Bohr^3): 84.41
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1234.4999
Zero-point vibrational energy (Hartree): 0.124308
Internal energy at 0 K (Hartree): -396.914963
Internal energy at 298.15 K (Hartree): -396.905947
Enthalpy at 298.15 K (Hartree): -396.905003
Free energy at 298.15 K (Hartree): -396.949049
Heat capacity at 298.15 K (cal/mol K): 32.882
Atomization energy at 0 K (kcal/mol): -1619.498445033
Atomization energy at 298.15 K (kcal/mol): -1628.0614328471
Atomization enthalpy at 298.15 K (kcal/mol): -1636.95135285
Atomization free energy at 298.15 K (kcal/mol): -1511.020964203