Molecule SMILES: NC1=NCC(=O)N1C=N
Rotational constants A, B, C (GHz): 2.32408, 1.82706, 1.03377
Dipole moment mu (Debye): 4.6213
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1080.8071
Zero-point vibrational energy (Hartree): 0.114237
Internal energy at 0 K (Hartree): -450.174114
Internal energy at 298.15 K (Hartree): -450.166084
Enthalpy at 298.15 K (Hartree): -450.16514
Free energy at 298.15 K (Hartree): -450.206895
Heat capacity at 298.15 K (cal/mol K): 29.627
Atomization energy at 0 K (kcal/mol): -1496.838005785
Atomization energy at 298.15 K (kcal/mol): -1505.129909711
Atomization enthalpy at 298.15 K (kcal/mol): -1513.426833709
Atomization free energy at 298.15 K (kcal/mol): -1393.662976005