Molecule SMILES: c1nc(n(n1)C=O)C=O
Rotational constants A, B, C (GHz): 2.84726, 1.41965, 0.94731
Dipole moment mu (Debye): 1.2003
Isotropic polarizability alpha (Bohr^3): 66.01
HOMO energy (Hartree): -0.2911
LUMO energy (Hartree): -0.1114
HOMO-LUMO gap (Hartree): 0.1796
Electronic spatial extent r2 (Bohr^2): 1107.8067
Zero-point vibrational energy (Hartree): 0.077695
Internal energy at 0 K (Hartree): -468.834103
Internal energy at 298.15 K (Hartree): -468.826668
Enthalpy at 298.15 K (Hartree): -468.825723
Free energy at 298.15 K (Hartree): -468.866831
Heat capacity at 298.15 K (cal/mol K): 25.341
Atomization energy at 0 K (kcal/mol): -1296.091601595
Atomization energy at 298.15 K (kcal/mol): -1302.091215144
Atomization enthalpy at 298.15 K (kcal/mol): -1308.608523618
Atomization free energy at 298.15 K (kcal/mol): -1212.991839743