Molecule SMILES: CN(CCC=O)C(=O)N
Rotational constants A, B, C (GHz): 3.52134, 0.78948, 0.67962
Dipole moment mu (Debye): 4.6557
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1617.5062
Zero-point vibrational energy (Hartree): 0.157523
Internal energy at 0 K (Hartree): -456.387213
Internal energy at 298.15 K (Hartree): -456.376661
Enthalpy at 298.15 K (Hartree): -456.375717
Free energy at 298.15 K (Hartree): -456.424513
Heat capacity at 298.15 K (cal/mol K): 36.028
Atomization energy at 0 K (kcal/mol): -1790.749416187
Atomization energy at 298.15 K (kcal/mol): -1801.0135809
Atomization enthalpy at 298.15 K (kcal/mol): -1811.682488918
Atomization free energy at 298.15 K (kcal/mol): -1664.0283662