Molecule SMILES: Cc1c(c(c[nH]1)C#C)N
Rotational constants A, B, C (GHz): 3.31219, 1.26208, 0.92088
Dipole moment mu (Debye): 2.4259
Isotropic polarizability alpha (Bohr^3): 87.23
HOMO energy (Hartree): -0.182
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1237.6052
Zero-point vibrational energy (Hartree): 0.13567
Internal energy at 0 K (Hartree): -380.881897
Internal energy at 298.15 K (Hartree): -380.872532
Enthalpy at 298.15 K (Hartree): -380.871588
Free energy at 298.15 K (Hartree): -380.915607
Heat capacity at 298.15 K (cal/mol K): 34.879
Atomization energy at 0 K (kcal/mol): -1747.353403783
Atomization energy at 298.15 K (kcal/mol): -1756.586571209
Atomization enthalpy at 298.15 K (kcal/mol): -1766.069487217
Atomization free energy at 298.15 K (kcal/mol): -1632.2626056021