Molecule SMILES: C#Cc1c(ocn1)C#N
Rotational constants A, B, C (GHz): 2.06663, 1.90612, 0.99157
Dipole moment mu (Debye): 2.6065
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0774
HOMO-LUMO gap (Hartree): 0.1844
Electronic spatial extent r2 (Bohr^2): 1066.834
Zero-point vibrational energy (Hartree): 0.066237
Internal energy at 0 K (Hartree): -414.413751
Internal energy at 298.15 K (Hartree): -414.406543
Enthalpy at 298.15 K (Hartree): -414.405599
Free energy at 298.15 K (Hartree): -414.445809
Heat capacity at 298.15 K (cal/mol K): 26.01
Atomization energy at 0 K (kcal/mol): -1317.9395824481
Atomization energy at 298.15 K (kcal/mol): -1323.194342814
Atomization enthalpy at 298.15 K (kcal/mol): -1329.119282792
Atomization free energy at 298.15 K (kcal/mol): -1241.669001043