Molecule SMILES: C#Cc1nc(no1)C#N
Rotational constants A, B, C (GHz): 6.73563, 0.95947, 0.83983
Dipole moment mu (Debye): 5.1463
Isotropic polarizability alpha (Bohr^3): 70.47
HOMO energy (Hartree): -0.3019
LUMO energy (Hartree): -0.0947
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1222.3913
Zero-point vibrational energy (Hartree): 0.053859
Internal energy at 0 K (Hartree): -430.43122
Internal energy at 298.15 K (Hartree): -430.424119
Enthalpy at 298.15 K (Hartree): -430.423175
Free energy at 298.15 K (Hartree): -430.463155
Heat capacity at 298.15 K (cal/mol K): 25.143
Atomization energy at 0 K (kcal/mol): -1180.297365825
Atomization energy at 298.15 K (kcal/mol): -1184.7300894011
Atomization enthalpy at 298.15 K (kcal/mol): -1190.062033374
Atomization free energy at 298.15 K (kcal/mol): -1110.32697478