Molecule SMILES: Cc1c([nH]nn1)C#C
Rotational constants A, B, C (GHz): 3.55963, 1.94393, 1.26719
Dipole moment mu (Debye): 3.768
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 894.3559
Zero-point vibrational energy (Hartree): 0.095543
Internal energy at 0 K (Hartree): -357.621106
Internal energy at 298.15 K (Hartree): -357.613688
Enthalpy at 298.15 K (Hartree): -357.612743
Free energy at 298.15 K (Hartree): -357.653463
Heat capacity at 298.15 K (cal/mol K): 26.454
Atomization energy at 0 K (kcal/mol): -1339.291203682
Atomization energy at 298.15 K (kcal/mol): -1346.190665137
Atomization enthalpy at 298.15 K (kcal/mol): -1353.301597125
Atomization free energy at 298.15 K (kcal/mol): -1252.226839968