Molecule SMILES: CNC(=NC)C(=O)N
Rotational constants A, B, C (GHz): 2.48065, 1.96832, 1.11273
Dipole moment mu (Debye): 1.9995
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1055.3517
Zero-point vibrational energy (Hartree): 0.141139
Internal energy at 0 K (Hartree): -397.215395
Internal energy at 298.15 K (Hartree): -397.205729
Enthalpy at 298.15 K (Hartree): -397.204785
Free energy at 298.15 K (Hartree): -397.250562
Heat capacity at 298.15 K (cal/mol K): 33.415
Atomization energy at 0 K (kcal/mol): -1574.851807192
Atomization energy at 298.15 K (kcal/mol): -1583.894211882
Atomization enthalpy at 298.15 K (kcal/mol): -1593.377755399
Atomization free energy at 298.15 K (kcal/mol): -1462.552796552