Molecule SMILES: NC1=NCC(=N)NC1=O
Rotational constants A, B, C (GHz): 3.09432, 1.45314, 1.00009
Dipole moment mu (Debye): 1.391
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0514
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 1110.3222
Zero-point vibrational energy (Hartree): 0.115033
Internal energy at 0 K (Hartree): -450.188073
Internal energy at 298.15 K (Hartree): -450.180107
Enthalpy at 298.15 K (Hartree): -450.179163
Free energy at 298.15 K (Hartree): -450.221068
Heat capacity at 298.15 K (cal/mol K): 29.981
Atomization energy at 0 K (kcal/mol): -1505.597403916
Atomization energy at 298.15 K (kcal/mol): -1513.929468418
Atomization enthalpy at 298.15 K (kcal/mol): -1522.226392416
Atomization free energy at 298.15 K (kcal/mol): -1402.556661062