Molecule SMILES: c1c(nc(o1)N)C(=O)N
Rotational constants A, B, C (GHz): 4.35071, 1.09595, 0.87608
Dipole moment mu (Debye): 4.5288
Isotropic polarizability alpha (Bohr^3): 65.91
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1224.7421
Zero-point vibrational energy (Hartree): 0.102368
Internal energy at 0 K (Hartree): -470.07877
Internal energy at 298.15 K (Hartree): -470.070553
Enthalpy at 298.15 K (Hartree): -470.069609
Free energy at 298.15 K (Hartree): -470.111711
Heat capacity at 298.15 K (cal/mol K): 30.202
Atomization energy at 0 K (kcal/mol): -1449.2797261841
Atomization energy at 298.15 K (kcal/mol): -1456.5657331831
Atomization enthalpy at 298.15 K (kcal/mol): -1464.269661176
Atomization free energy at 298.15 K (kcal/mol): -1352.942661977