Molecule SMILES: c1nc(nn1C=O)C=O
Rotational constants A, B, C (GHz): 5.30786, 0.98567, 0.8313
Dipole moment mu (Debye): 3.8811
Isotropic polarizability alpha (Bohr^3): 66.38
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): -0.0948
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 1246.7322
Zero-point vibrational energy (Hartree): 0.077897
Internal energy at 0 K (Hartree): -468.84081
Internal energy at 298.15 K (Hartree): -468.833483
Enthalpy at 298.15 K (Hartree): -468.832539
Free energy at 298.15 K (Hartree): -468.873335
Heat capacity at 298.15 K (cal/mol K): 25.217
Atomization energy at 0 K (kcal/mol): -1300.300304458
Atomization energy at 298.15 K (kcal/mol): -1306.367688979
Atomization enthalpy at 298.15 K (kcal/mol): -1312.885624962
Atomization free energy at 298.15 K (kcal/mol): -1217.073158279