Molecule SMILES: NC(=O)N1CCNC1=N
Rotational constants A, B, C (GHz): 2.74632, 1.56646, 1.01678
Dipole moment mu (Debye): 4.2156
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1120.4271
Zero-point vibrational energy (Hartree): 0.13914
Internal energy at 0 K (Hartree): -451.397122
Internal energy at 298.15 K (Hartree): -451.388843
Enthalpy at 298.15 K (Hartree): -451.387899
Free energy at 298.15 K (Hartree): -451.430219
Heat capacity at 298.15 K (cal/mol K): 31.12
Atomization energy at 0 K (kcal/mol): -1636.434912943
Atomization energy at 298.15 K (kcal/mol): -1646.347672616
Atomization enthalpy at 298.15 K (kcal/mol): -1655.830588624
Atomization free energy at 298.15 K (kcal/mol): -1520.087214235