Molecule SMILES: C#Cc1ccnc(=O)o1
Rotational constants A, B, C (GHz): 3.63172, 1.30688, 0.96105
Dipole moment mu (Debye): 5.9561
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0982
HOMO-LUMO gap (Hartree): 0.1621
Electronic spatial extent r2 (Bohr^2): 1109.6271
Zero-point vibrational energy (Hartree): 0.077024
Internal energy at 0 K (Hartree): -435.501621
Internal energy at 298.15 K (Hartree): -435.494327
Enthalpy at 298.15 K (Hartree): -435.493383
Free energy at 298.15 K (Hartree): -435.533868
Heat capacity at 298.15 K (cal/mol K): 26.74
Atomization energy at 0 K (kcal/mol): -1385.0071168591
Atomization energy at 298.15 K (kcal/mol): -1391.096464195
Atomization enthalpy at 298.15 K (kcal/mol): -1397.614400178
Atomization free energy at 298.15 K (kcal/mol): -1302.221737016