Molecule SMILES: CNC(=O)C1=NCCN1
Rotational constants A, B, C (GHz): 4.13121, 1.02168, 0.83445
Dipole moment mu (Debye): 1.5328
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1378.4626
Zero-point vibrational energy (Hartree): 0.149686
Internal energy at 0 K (Hartree): -435.318187
Internal energy at 298.15 K (Hartree): -435.30919
Enthalpy at 298.15 K (Hartree): -435.308245
Free energy at 298.15 K (Hartree): -435.352605
Heat capacity at 298.15 K (cal/mol K): 31.857
Atomization energy at 0 K (kcal/mol): -1735.506661372
Atomization energy at 298.15 K (kcal/mol): -1745.858049836
Atomization enthalpy at 298.15 K (kcal/mol): -1755.93333434
Atomization free energy at 298.15 K (kcal/mol): -1613.610528086