Molecule SMILES: Cc1c[nH]c(c1C#C)N
Rotational constants A, B, C (GHz): 1.95863, 1.88681, 0.96905
Dipole moment mu (Debye): 2.5868
Isotropic polarizability alpha (Bohr^3): 86.04
HOMO energy (Hartree): -0.1791
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1184.7298
Zero-point vibrational energy (Hartree): 0.135677
Internal energy at 0 K (Hartree): -380.885084
Internal energy at 298.15 K (Hartree): -380.875748
Enthalpy at 298.15 K (Hartree): -380.874803
Free energy at 298.15 K (Hartree): -380.918737
Heat capacity at 298.15 K (cal/mol K): 34.903
Atomization energy at 0 K (kcal/mol): -1749.353274966
Atomization energy at 298.15 K (kcal/mol): -1758.604640153
Atomization enthalpy at 298.15 K (kcal/mol): -1768.086928652
Atomization free energy at 298.15 K (kcal/mol): -1634.2267087721