Molecule SMILES: CN=C(C(=O)N)N(C)C
Rotational constants A, B, C (GHz): 1.97781, 1.50014, 1.00247
Dipole moment mu (Debye): 3.7108
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1267.7091
Zero-point vibrational energy (Hartree): 0.1687
Internal energy at 0 K (Hartree): -436.488386
Internal energy at 298.15 K (Hartree): -436.477342
Enthalpy at 298.15 K (Hartree): -436.476398
Free energy at 298.15 K (Hartree): -436.524739
Heat capacity at 298.15 K (cal/mol K): 38.568
Atomization energy at 0 K (kcal/mol): -1841.965445749
Atomization energy at 298.15 K (kcal/mol): -1852.8094287781
Atomization enthalpy at 298.15 K (kcal/mol): -1864.071332801
Atomization free energy at 298.15 K (kcal/mol): -1707.912580606