Molecule SMILES: c1cnc(nc1)NC=O
Rotational constants A, B, C (GHz): 4.51374, 1.17509, 0.93236
Dipole moment mu (Debye): 3.6015
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1166.1706
Zero-point vibrational energy (Hartree): 0.103803
Internal energy at 0 K (Hartree): -432.94809
Internal energy at 298.15 K (Hartree): -432.940896
Enthalpy at 298.15 K (Hartree): -432.939952
Free energy at 298.15 K (Hartree): -432.980613
Heat capacity at 298.15 K (cal/mol K): 26.037
Atomization energy at 0 K (kcal/mol): -1503.952702827
Atomization energy at 298.15 K (kcal/mol): -1511.8812790421
Atomization enthalpy at 298.15 K (kcal/mol): -1519.585207035
Atomization free energy at 298.15 K (kcal/mol): -1407.60936353