Molecule SMILES: c1nc(nnn1)NC=O
Rotational constants A, B, C (GHz): 4.65999, 1.19661, 0.95212
Dipole moment mu (Debye): 5.5158
Isotropic polarizability alpha (Bohr^3): 66.25
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0952
HOMO-LUMO gap (Hartree): 0.1639
Electronic spatial extent r2 (Bohr^2): 1111.413
Zero-point vibrational energy (Hartree): 0.078437
Internal energy at 0 K (Hartree): -464.98328
Internal energy at 298.15 K (Hartree): -464.976099
Enthalpy at 298.15 K (Hartree): -464.975154
Free energy at 298.15 K (Hartree): -465.015919
Heat capacity at 298.15 K (cal/mol K): 24.903
Atomization energy at 0 K (kcal/mol): -1228.826401849
Atomization energy at 298.15 K (kcal/mol): -1234.984775175
Atomization enthalpy at 298.15 K (kcal/mol): -1241.502083649
Atomization free energy at 298.15 K (kcal/mol): -1145.31060153