Molecule SMILES: CC(=NC)N(C)C(=O)N
Rotational constants A, B, C (GHz): 3.07639, 1.11167, 0.8454
Dipole moment mu (Debye): 2.4842
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1384.5774
Zero-point vibrational energy (Hartree): 0.169188
Internal energy at 0 K (Hartree): -436.507411
Internal energy at 298.15 K (Hartree): -436.496666
Enthalpy at 298.15 K (Hartree): -436.495722
Free energy at 298.15 K (Hartree): -436.544001
Heat capacity at 298.15 K (cal/mol K): 38.028
Atomization energy at 0 K (kcal/mol): -1853.903804474
Atomization energy at 298.15 K (kcal/mol): -1864.935412694
Atomization enthalpy at 298.15 K (kcal/mol): -1876.197316717
Atomization free energy at 298.15 K (kcal/mol): -1719.999658964