Molecule SMILES: C#Cc1cncnn1
Rotational constants A, B, C (GHz): 6.18977, 1.63033, 1.29044
Dipole moment mu (Debye): 2.6219
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0834
HOMO-LUMO gap (Hartree): 0.1614
Electronic spatial extent r2 (Bohr^2): 852.5439
Zero-point vibrational energy (Hartree): 0.072888
Internal energy at 0 K (Hartree): -356.412569
Internal energy at 298.15 K (Hartree): -356.406345
Enthalpy at 298.15 K (Hartree): -356.405401
Free energy at 298.15 K (Hartree): -356.442996
Heat capacity at 298.15 K (cal/mol K): 22.771
Atomization energy at 0 K (kcal/mol): -1208.774979263
Atomization energy at 298.15 K (kcal/mol): -1214.646580976
Atomization enthalpy at 298.15 K (kcal/mol): -1220.572148463
Atomization free energy at 298.15 K (kcal/mol): -1133.870484951