Molecule SMILES: CN(C)CC(=O)C(=O)N
Rotational constants A, B, C (GHz): 2.5344, 1.17271, 0.9252
Dipole moment mu (Debye): 0.9074
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.1564
Electronic spatial extent r2 (Bohr^2): 1321.4352
Zero-point vibrational energy (Hartree): 0.157153
Internal energy at 0 K (Hartree): -456.373933
Internal energy at 298.15 K (Hartree): -456.363472
Enthalpy at 298.15 K (Hartree): -456.362527
Free energy at 298.15 K (Hartree): -456.410352
Heat capacity at 298.15 K (cal/mol K): 36.733
Atomization energy at 0 K (kcal/mol): -1782.4160966671
Atomization energy at 298.15 K (kcal/mol): -1792.737364699
Atomization enthalpy at 298.15 K (kcal/mol): -1803.405645208
Atomization free energy at 298.15 K (kcal/mol): -1655.142211251