Molecule SMILES: CC#Cc1ncnnn1
Rotational constants A, B, C (GHz): 6.25383, 0.86827, 0.76606
Dipole moment mu (Debye): 4.2374
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0946
HOMO-LUMO gap (Hartree): 0.1574
Electronic spatial extent r2 (Bohr^2): 1415.3632
Zero-point vibrational energy (Hartree): 0.088431
Internal energy at 0 K (Hartree): -411.738829
Internal energy at 298.15 K (Hartree): -411.730674
Enthalpy at 298.15 K (Hartree): -411.72973
Free energy at 298.15 K (Hartree): -411.774399
Heat capacity at 298.15 K (cal/mol K): 27.315
Atomization energy at 0 K (kcal/mol): -1360.711223397
Atomization energy at 298.15 K (kcal/mol): -1367.1482107191
Atomization enthalpy at 298.15 K (kcal/mol): -1374.2591427071
Atomization free energy at 298.15 K (kcal/mol): -1272.9133016621