Molecule SMILES: c1cnc(c(n1)C=O)N
Rotational constants A, B, C (GHz): 3.21416, 1.57544, 1.05723
Dipole moment mu (Debye): 1.8905
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0786
HOMO-LUMO gap (Hartree): 0.1546
Electronic spatial extent r2 (Bohr^2): 1041.5371
Zero-point vibrational energy (Hartree): 0.10316
Internal energy at 0 K (Hartree): -432.942263
Internal energy at 298.15 K (Hartree): -432.935039
Enthalpy at 298.15 K (Hartree): -432.934095
Free energy at 298.15 K (Hartree): -432.973887
Heat capacity at 298.15 K (cal/mol K): 27.434
Atomization energy at 0 K (kcal/mol): -1500.296207884
Atomization energy at 298.15 K (kcal/mol): -1508.205958829
Atomization enthalpy at 298.15 K (kcal/mol): -1515.909886822
Atomization free energy at 298.15 K (kcal/mol): -1403.388737996