Molecule SMILES: C#Cc1c(onn1)C#N
Rotational constants A, B, C (GHz): 2.06708, 1.90148, 0.99041
Dipole moment mu (Debye): 2.3661
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2829
LUMO energy (Hartree): -0.1056
HOMO-LUMO gap (Hartree): 0.1773
Electronic spatial extent r2 (Bohr^2): 1052.7065
Zero-point vibrational energy (Hartree): 0.05301
Internal energy at 0 K (Hartree): -430.412576
Internal energy at 298.15 K (Hartree): -430.405373
Enthalpy at 298.15 K (Hartree): -430.404429
Free energy at 298.15 K (Hartree): -430.444636
Heat capacity at 298.15 K (cal/mol K): 25.779
Atomization energy at 0 K (kcal/mol): -1168.598088029
Atomization energy at 298.15 K (kcal/mol): -1172.966805687
Atomization enthalpy at 298.15 K (kcal/mol): -1178.2987496601
Atomization free energy at 298.15 K (kcal/mol): -1098.7061356091