Molecule SMILES: C#Cc1ncnc(=O)o1
Rotational constants A, B, C (GHz): 3.766, 1.33148, 0.98369
Dipole moment mu (Debye): 4.3383
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2928
LUMO energy (Hartree): -0.1091
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 1074.3743
Zero-point vibrational energy (Hartree): 0.065419
Internal energy at 0 K (Hartree): -451.558796
Internal energy at 298.15 K (Hartree): -451.55162
Enthalpy at 298.15 K (Hartree): -451.550676
Free energy at 298.15 K (Hartree): -451.590997
Heat capacity at 298.15 K (cal/mol K): 25.683
Atomization energy at 0 K (kcal/mol): -1272.28077259
Atomization energy at 298.15 K (kcal/mol): -1277.5549857351
Atomization enthalpy at 298.15 K (kcal/mol): -1283.4799257131
Atomization free energy at 298.15 K (kcal/mol): -1195.8439013001