Molecule SMILES: c1cnnc(n1)NC=O
Rotational constants A, B, C (GHz): 4.52825, 1.19443, 0.94513
Dipole moment mu (Debye): 5.1705
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0781
HOMO-LUMO gap (Hartree): 0.1614
Electronic spatial extent r2 (Bohr^2): 1137.3318
Zero-point vibrational energy (Hartree): 0.090935
Internal energy at 0 K (Hartree): -448.956573
Internal energy at 298.15 K (Hartree): -448.949382
Enthalpy at 298.15 K (Hartree): -448.948438
Free energy at 298.15 K (Hartree): -448.989248
Heat capacity at 298.15 K (cal/mol K): 25.536
Atomization energy at 0 K (kcal/mol): -1360.67169033
Atomization energy at 298.15 K (kcal/mol): -1367.712968819
Atomization enthalpy at 298.15 K (kcal/mol): -1374.823900807
Atomization free energy at 298.15 K (kcal/mol): -1270.801106368