Molecule SMILES: C1CN(CC1=O)C(=O)N
Rotational constants A, B, C (GHz): 3.64538, 1.10173, 0.87726
Dipole moment mu (Debye): 1.65
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1262.2098
Zero-point vibrational energy (Hartree): 0.136802
Internal energy at 0 K (Hartree): -455.211405
Internal energy at 298.15 K (Hartree): -455.202826
Enthalpy at 298.15 K (Hartree): -455.201881
Free energy at 298.15 K (Hartree): -455.245464
Heat capacity at 298.15 K (cal/mol K): 31.392
Atomization energy at 0 K (kcal/mol): -1680.770933829
Atomization energy at 298.15 K (kcal/mol): -1690.496068311
Atomization enthalpy at 298.15 K (kcal/mol): -1699.97835681
Atomization free energy at 298.15 K (kcal/mol): -1565.387088945