Molecule SMILES: CC#Cc1nccn1C
Rotational constants A, B, C (GHz): 3.62489, 1.01023, 0.79798
Dipole moment mu (Debye): 3.845
Isotropic polarizability alpha (Bohr^3): 90.57
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1425.9098
Zero-point vibrational energy (Hartree): 0.136158
Internal energy at 0 K (Hartree): -380.892088
Internal energy at 298.15 K (Hartree): -380.882808
Enthalpy at 298.15 K (Hartree): -380.881864
Free energy at 298.15 K (Hartree): -380.928085
Heat capacity at 298.15 K (cal/mol K): 31.867
Atomization energy at 0 K (kcal/mol): -1753.748348002
Atomization energy at 298.15 K (kcal/mol): -1763.0348536931
Atomization enthalpy at 298.15 K (kcal/mol): -1772.517769701
Atomization free energy at 298.15 K (kcal/mol): -1640.092662904