Molecule SMILES: Cc1c(c(n[nH]1)N)C#C
Rotational constants A, B, C (GHz): 2.00438, 1.88857, 0.9793
Dipole moment mu (Debye): 1.9077
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.1996
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1158.4619
Zero-point vibrational energy (Hartree): 0.124341
Internal energy at 0 K (Hartree): -396.93379
Internal energy at 298.15 K (Hartree): -396.924637
Enthalpy at 298.15 K (Hartree): -396.923693
Free energy at 298.15 K (Hartree): -396.967864
Heat capacity at 298.15 K (cal/mol K): 33.661
Atomization energy at 0 K (kcal/mol): -1631.3125569761
Atomization energy at 298.15 K (kcal/mol): -1639.7895760571
Atomization enthalpy at 298.15 K (kcal/mol): -1648.67949606
Atomization free energy at 298.15 K (kcal/mol): -1522.8275460381