Molecule SMILES: CC#Cc1ccnn1C
Rotational constants A, B, C (GHz): 3.73713, 0.98599, 0.78791
Dipole moment mu (Debye): 2.8762
Isotropic polarizability alpha (Bohr^3): 90.1
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1437.0421
Zero-point vibrational energy (Hartree): 0.136151
Internal energy at 0 K (Hartree): -380.878578
Internal energy at 298.15 K (Hartree): -380.869231
Enthalpy at 298.15 K (Hartree): -380.868287
Free energy at 298.15 K (Hartree): -380.915354
Heat capacity at 298.15 K (cal/mol K): 31.821
Atomization energy at 0 K (kcal/mol): -1745.2707014121
Atomization energy at 298.15 K (kcal/mol): -1754.5151640001
Atomization enthalpy at 298.15 K (kcal/mol): -1763.998080008
Atomization free energy at 298.15 K (kcal/mol): -1632.1038458251