Molecule SMILES: c1nc(nnn1)OC=O
Rotational constants A, B, C (GHz): 5.76608, 1.04663, 0.88856
Dipole moment mu (Debye): 1.7747
Isotropic polarizability alpha (Bohr^3): 60.86
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): -0.1118
HOMO-LUMO gap (Hartree): 0.1658
Electronic spatial extent r2 (Bohr^2): 1163.5913
Zero-point vibrational energy (Hartree): 0.065302
Internal energy at 0 K (Hartree): -484.854466
Internal energy at 298.15 K (Hartree): -484.847317
Enthalpy at 298.15 K (Hartree): -484.846373
Free energy at 298.15 K (Hartree): -484.887252
Heat capacity at 298.15 K (cal/mol K): 24.13
Atomization energy at 0 K (kcal/mol): -1160.2653960181
Atomization energy at 298.15 K (kcal/mol): -1165.555296888
Atomization enthalpy at 298.15 K (kcal/mol): -1171.4802368661
Atomization free energy at 298.15 K (kcal/mol): -1083.5794036551