Molecule SMILES: c1nc(nc(=O)o1)N
Rotational constants A, B, C (GHz): 4.17518, 2.06519, 1.38174
Dipole moment mu (Debye): 5.1669
Isotropic polarizability alpha (Bohr^3): 55.77
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 795.1626
Zero-point vibrational energy (Hartree): 0.073931
Internal energy at 0 K (Hartree): -430.795971
Internal energy at 298.15 K (Hartree): -430.789503
Enthalpy at 298.15 K (Hartree): -430.788559
Free energy at 298.15 K (Hartree): -430.826698
Heat capacity at 298.15 K (cal/mol K): 23.541
Atomization energy at 0 K (kcal/mol): -1176.011479355
Atomization energy at 298.15 K (kcal/mol): -1181.728713854
Atomization enthalpy at 298.15 K (kcal/mol): -1187.654281341
Atomization free energy at 298.15 K (kcal/mol): -1100.783190399