Molecule SMILES: N=C1NC=NCC(=O)N1
Rotational constants A, B, C (GHz): 2.39451, 1.77153, 1.06936
Dipole moment mu (Debye): 4.5405
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1058.1993
Zero-point vibrational energy (Hartree): 0.115894
Internal energy at 0 K (Hartree): -450.173572
Internal energy at 298.15 K (Hartree): -450.166016
Enthalpy at 298.15 K (Hartree): -450.165072
Free energy at 298.15 K (Hartree): -450.206008
Heat capacity at 298.15 K (cal/mol K): 28.334
Atomization energy at 0 K (kcal/mol): -1496.497895907
Atomization energy at 298.15 K (kcal/mol): -1505.087239099
Atomization enthalpy at 298.15 K (kcal/mol): -1513.384163097
Atomization free energy at 298.15 K (kcal/mol): -1393.106375522