Molecule SMILES: CNC(=NC)C(=O)NC
Rotational constants A, B, C (GHz): 2.14826, 1.26585, 0.8086
Dipole moment mu (Debye): 1.9059
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1447.6129
Zero-point vibrational energy (Hartree): 0.169483
Internal energy at 0 K (Hartree): -436.500305
Internal energy at 298.15 K (Hartree): -436.489156
Enthalpy at 298.15 K (Hartree): -436.488211
Free energy at 298.15 K (Hartree): -436.537486
Heat capacity at 298.15 K (cal/mol K): 37.858
Atomization energy at 0 K (kcal/mol): -1849.44472552
Atomization energy at 298.15 K (kcal/mol): -1860.222820104
Atomization enthalpy at 298.15 K (kcal/mol): -1871.484096618
Atomization free energy at 298.15 K (kcal/mol): -1715.911437829