Molecule SMILES: Cc1c(c([nH]n1)N)C#C
Rotational constants A, B, C (GHz): 2.00888, 1.88082, 0.97873
Dipole moment mu (Debye): 2.9956
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1159.0632
Zero-point vibrational energy (Hartree): 0.124309
Internal energy at 0 K (Hartree): -396.931322
Internal energy at 298.15 K (Hartree): -396.92222
Enthalpy at 298.15 K (Hartree): -396.921276
Free energy at 298.15 K (Hartree): -396.964862
Heat capacity at 298.15 K (cal/mol K): 33.648
Atomization energy at 0 K (kcal/mol): -1629.763864764
Atomization energy at 298.15 K (kcal/mol): -1638.272886804
Atomization enthalpy at 298.15 K (kcal/mol): -1647.162806807
Atomization free energy at 298.15 K (kcal/mol): -1520.94376402