Molecule SMILES: c1cnnc(n1)OC=O
Rotational constants A, B, C (GHz): 5.49948, 1.05462, 0.89082
Dipole moment mu (Debye): 4.4797
Isotropic polarizability alpha (Bohr^3): 65.21
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0942
HOMO-LUMO gap (Hartree): 0.1667
Electronic spatial extent r2 (Bohr^2): 1182.1599
Zero-point vibrational energy (Hartree): 0.07796
Internal energy at 0 K (Hartree): -468.829822
Internal energy at 298.15 K (Hartree): -468.822755
Enthalpy at 298.15 K (Hartree): -468.821811
Free energy at 298.15 K (Hartree): -468.86223
Heat capacity at 298.15 K (cal/mol K): 24.654
Atomization energy at 0 K (kcal/mol): -1293.405235566
Atomization energy at 298.15 K (kcal/mol): -1299.6357724271
Atomization enthalpy at 298.15 K (kcal/mol): -1306.15370841
Atomization free energy at 298.15 K (kcal/mol): -1210.104670834