Molecule SMILES: CCN(C(=O)C)C(=O)C
Rotational constants A, B, C (GHz): 1.90545, 1.56684, 0.96265
Dipole moment mu (Debye): 5.833
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1281.2495
Zero-point vibrational energy (Hartree): 0.168024
Internal energy at 0 K (Hartree): -440.339821
Internal energy at 298.15 K (Hartree): -440.329455
Enthalpy at 298.15 K (Hartree): -440.328511
Free energy at 298.15 K (Hartree): -440.375495
Heat capacity at 298.15 K (cal/mol K): 37.179
Atomization energy at 0 K (kcal/mol): -1909.614681003
Atomization energy at 298.15 K (kcal/mol): -1920.884742643
Atomization enthalpy at 298.15 K (kcal/mol): -1932.146646666
Atomization free energy at 298.15 K (kcal/mol): -1775.495927415