Molecule SMILES: c1c(nc(o1)N)NC=O
Rotational constants A, B, C (GHz): 5.7417, 0.97427, 0.83352
Dipole moment mu (Debye): 3.5406
Isotropic polarizability alpha (Bohr^3): 67.01
HOMO energy (Hartree): -0.2015
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1279.7076
Zero-point vibrational energy (Hartree): 0.102551
Internal energy at 0 K (Hartree): -470.066554
Internal energy at 298.15 K (Hartree): -470.058697
Enthalpy at 298.15 K (Hartree): -470.057753
Free energy at 298.15 K (Hartree): -470.099145
Heat capacity at 298.15 K (cal/mol K): 29.039
Atomization energy at 0 K (kcal/mol): -1441.61407624
Atomization energy at 298.15 K (kcal/mol): -1449.125986479
Atomization enthalpy at 298.15 K (kcal/mol): -1456.829914472
Atomization free energy at 298.15 K (kcal/mol): -1345.057383883