Molecule SMILES: CC(=O)NCC(=O)NC
Rotational constants A, B, C (GHz): 2.81402, 0.99062, 0.82329
Dipole moment mu (Debye): 3.1725
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1449.2256
Zero-point vibrational energy (Hartree): 0.158151
Internal energy at 0 K (Hartree): -456.417487
Internal energy at 298.15 K (Hartree): -456.406822
Enthalpy at 298.15 K (Hartree): -456.405878
Free energy at 298.15 K (Hartree): -456.454974
Heat capacity at 298.15 K (cal/mol K): 36.07
Atomization energy at 0 K (kcal/mol): -1809.746623653
Atomization energy at 298.15 K (kcal/mol): -1819.939879849
Atomization enthalpy at 298.15 K (kcal/mol): -1830.608787867
Atomization free energy at 298.15 K (kcal/mol): -1683.142917849