Molecule SMILES: c1nc(=O)n(nn1)C=O
Rotational constants A, B, C (GHz): 2.91145, 1.72886, 1.08473
Dipole moment mu (Debye): 1.4888
Isotropic polarizability alpha (Bohr^3): 60.81
HOMO energy (Hartree): -0.2819
LUMO energy (Hartree): -0.1364
HOMO-LUMO gap (Hartree): 0.1456
Electronic spatial extent r2 (Bohr^2): 976.5017
Zero-point vibrational energy (Hartree): 0.065546
Internal energy at 0 K (Hartree): -484.860407
Internal energy at 298.15 K (Hartree): -484.853314
Enthalpy at 298.15 K (Hartree): -484.85237
Free energy at 298.15 K (Hartree): -484.892916
Heat capacity at 298.15 K (cal/mol K): 24.558
Atomization energy at 0 K (kcal/mol): -1163.993426987
Atomization energy at 298.15 K (kcal/mol): -1169.318468361
Atomization enthalpy at 298.15 K (kcal/mol): -1175.243408339
Atomization free energy at 298.15 K (kcal/mol): -1087.133614631