Molecule SMILES: CCN=C(C(=O)NC)N
Rotational constants A, B, C (GHz): 3.03589, 0.91662, 0.75266
Dipole moment mu (Debye): 1.7161
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1572.0828
Zero-point vibrational energy (Hartree): 0.170201
Internal energy at 0 K (Hartree): -436.516368
Internal energy at 298.15 K (Hartree): -436.505607
Enthalpy at 298.15 K (Hartree): -436.504663
Free energy at 298.15 K (Hartree): -436.552896
Heat capacity at 298.15 K (cal/mol K): 37.675
Atomization energy at 0 K (kcal/mol): -1859.524402587
Atomization energy at 298.15 K (kcal/mol): -1870.545970663
Atomization enthalpy at 298.15 K (kcal/mol): -1881.807874686
Atomization free energy at 298.15 K (kcal/mol): -1725.581351519