Molecule SMILES: CC#Cc1cnnnn1
Rotational constants A, B, C (GHz): 6.21842, 0.84928, 0.75072
Dipole moment mu (Debye): 6.4154
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0976
HOMO-LUMO gap (Hartree): 0.156
Electronic spatial extent r2 (Bohr^2): 1434.851
Zero-point vibrational energy (Hartree): 0.087519
Internal energy at 0 K (Hartree): -411.709722
Internal energy at 298.15 K (Hartree): -411.701474
Enthalpy at 298.15 K (Hartree): -411.70053
Free energy at 298.15 K (Hartree): -411.744892
Heat capacity at 298.15 K (cal/mol K): 27.769
Atomization energy at 0 K (kcal/mol): -1342.446318934
Atomization energy at 298.15 K (kcal/mol): -1348.8249479191
Atomization enthalpy at 298.15 K (kcal/mol): -1355.9358799071
Atomization free energy at 298.15 K (kcal/mol): -1254.3973935991