Molecule SMILES: CCN=CN(C)C(=O)N
Rotational constants A, B, C (GHz): 3.27312, 0.87936, 0.70276
Dipole moment mu (Debye): 2.7028
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1615.4243
Zero-point vibrational energy (Hartree): 0.170194
Internal energy at 0 K (Hartree): -436.512469
Internal energy at 298.15 K (Hartree): -436.502079
Enthalpy at 298.15 K (Hartree): -436.501134
Free energy at 298.15 K (Hartree): -436.548225
Heat capacity at 298.15 K (cal/mol K): 37.223
Atomization energy at 0 K (kcal/mol): -1857.077744996
Atomization energy at 298.15 K (kcal/mol): -1868.332118911
Atomization enthalpy at 298.15 K (kcal/mol): -1879.593395425
Atomization free energy at 298.15 K (kcal/mol): -1722.65025698