Molecule SMILES: CCC(=O)N(C)C(=O)N
Rotational constants A, B, C (GHz): 3.21808, 1.08206, 0.82213
Dipole moment mu (Debye): 2.2758
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1387.9197
Zero-point vibrational energy (Hartree): 0.158069
Internal energy at 0 K (Hartree): -456.427598
Internal energy at 298.15 K (Hartree): -456.417464
Enthalpy at 298.15 K (Hartree): -456.41652
Free energy at 298.15 K (Hartree): -456.463268
Heat capacity at 298.15 K (cal/mol K): 36.147
Atomization energy at 0 K (kcal/mol): -1816.0913671521
Atomization energy at 298.15 K (kcal/mol): -1826.6178306271
Atomization enthalpy at 298.15 K (kcal/mol): -1837.286738645
Atomization free energy at 298.15 K (kcal/mol): -1688.347477495