Molecule SMILES: OC1=NC(=N)NC(=O)O1
Rotational constants A, B, C (GHz): 2.09837, 2.01977, 1.02916
Dipole moment mu (Debye): 2.1594
Isotropic polarizability alpha (Bohr^3): 60.42
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1034.1309
Zero-point vibrational energy (Hartree): 0.079609
Internal energy at 0 K (Hartree): -506.025518
Internal energy at 298.15 K (Hartree): -506.01848
Enthalpy at 298.15 K (Hartree): -506.017536
Free energy at 298.15 K (Hartree): -506.057412
Heat capacity at 298.15 K (cal/mol K): 26.149
Atomization energy at 0 K (kcal/mol): -1279.530384067
Atomization energy at 298.15 K (kcal/mol): -1285.77849118
Atomization enthalpy at 298.15 K (kcal/mol): -1292.296427163
Atomization free energy at 298.15 K (kcal/mol): -1195.651256037