Molecule SMILES: c1cnc(cn1)NC=O
Rotational constants A, B, C (GHz): 4.55935, 1.14469, 0.91497
Dipole moment mu (Debye): 2.9587
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0536
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1179.7699
Zero-point vibrational energy (Hartree): 0.103271
Internal energy at 0 K (Hartree): -432.933909
Internal energy at 298.15 K (Hartree): -432.926595
Enthalpy at 298.15 K (Hartree): -432.925651
Free energy at 298.15 K (Hartree): -432.967016
Heat capacity at 298.15 K (cal/mol K): 26.322
Atomization energy at 0 K (kcal/mol): -1495.053997698
Atomization energy at 298.15 K (kcal/mol): -1502.907272833
Atomization enthalpy at 298.15 K (kcal/mol): -1510.611200826
Atomization free energy at 298.15 K (kcal/mol): -1399.077123657