Molecule SMILES: CC#Cc1cnncn1
Rotational constants A, B, C (GHz): 6.12775, 0.84553, 0.74647
Dipole moment mu (Debye): 4.4546
Isotropic polarizability alpha (Bohr^3): 85.28
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0817
HOMO-LUMO gap (Hartree): 0.1565
Electronic spatial extent r2 (Bohr^2): 1459.0188
Zero-point vibrational energy (Hartree): 0.101313
Internal energy at 0 K (Hartree): -395.716512
Internal energy at 298.15 K (Hartree): -395.708419
Enthalpy at 298.15 K (Hartree): -395.707474
Free energy at 298.15 K (Hartree): -395.751103
Heat capacity at 298.15 K (cal/mol K): 27.791
Atomization energy at 0 K (kcal/mol): -1495.3112763881
Atomization energy at 298.15 K (kcal/mol): -1502.676349521
Atomization enthalpy at 298.15 K (kcal/mol): -1510.379650005
Atomization free energy at 298.15 K (kcal/mol): -1400.5216493751