Molecule SMILES: CN(C)C(=O)N(C)C=O
Rotational constants A, B, C (GHz): 2.5899, 1.21901, 0.93043
Dipole moment mu (Debye): 3.3962
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1298.0563
Zero-point vibrational energy (Hartree): 0.15752
Internal energy at 0 K (Hartree): -456.396829
Internal energy at 298.15 K (Hartree): -456.386235
Enthalpy at 298.15 K (Hartree): -456.385291
Free energy at 298.15 K (Hartree): -456.433293
Heat capacity at 298.15 K (cal/mol K): 35.803
Atomization energy at 0 K (kcal/mol): -1796.783542731
Atomization energy at 298.15 K (kcal/mol): -1807.021352066
Atomization enthalpy at 298.15 K (kcal/mol): -1817.690260084
Atomization free energy at 298.15 K (kcal/mol): -1669.53789522