Molecule SMILES: CN(C)C(=O)N(C)C=N
Rotational constants A, B, C (GHz): 2.59881, 1.22579, 0.93018
Dipole moment mu (Debye): 3.4474
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1317.1173
Zero-point vibrational energy (Hartree): 0.170046
Internal energy at 0 K (Hartree): -436.496581
Internal energy at 298.15 K (Hartree): -436.485969
Enthalpy at 298.15 K (Hartree): -436.485025
Free energy at 298.15 K (Hartree): -436.532587
Heat capacity at 298.15 K (cal/mol K): 36.685
Atomization energy at 0 K (kcal/mol): -1847.107882004
Atomization energy at 298.15 K (kcal/mol): -1858.222948921
Atomization enthalpy at 298.15 K (kcal/mol): -1869.484852944
Atomization free energy at 298.15 K (kcal/mol): -1712.837271238