Molecule SMILES: C(C=O)c1nc(no1)N
Rotational constants A, B, C (GHz): 4.6956, 0.88553, 0.79089
Dipole moment mu (Debye): 3.3744
Isotropic polarizability alpha (Bohr^3): 65.37
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1370.2904
Zero-point vibrational energy (Hartree): 0.100477
Internal energy at 0 K (Hartree): -470.019299
Internal energy at 298.15 K (Hartree): -470.011022
Enthalpy at 298.15 K (Hartree): -470.010078
Free energy at 298.15 K (Hartree): -470.053789
Heat capacity at 298.15 K (cal/mol K): 28.991
Atomization energy at 0 K (kcal/mol): -1411.961138445
Atomization energy at 298.15 K (kcal/mol): -1419.209494904
Atomization enthalpy at 298.15 K (kcal/mol): -1426.913422897
Atomization free energy at 298.15 K (kcal/mol): -1316.596085679