Molecule SMILES: C#Cc1c(nno1)C#N
Rotational constants A, B, C (GHz): 2.0561, 1.91641, 0.9919
Dipole moment mu (Debye): 4.0004
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2888
LUMO energy (Hartree): -0.1015
HOMO-LUMO gap (Hartree): 0.1873
Electronic spatial extent r2 (Bohr^2): 1050.7637
Zero-point vibrational energy (Hartree): 0.053107
Internal energy at 0 K (Hartree): -430.416369
Internal energy at 298.15 K (Hartree): -430.409176
Enthalpy at 298.15 K (Hartree): -430.408232
Free energy at 298.15 K (Hartree): -430.448425
Heat capacity at 298.15 K (cal/mol K): 25.715
Atomization energy at 0 K (kcal/mol): -1170.978229666
Atomization energy at 298.15 K (kcal/mol): -1175.353222414
Atomization enthalpy at 298.15 K (kcal/mol): -1180.6851663871
Atomization free energy at 298.15 K (kcal/mol): -1101.08376721