Molecule SMILES: C(C=O)NCC=O
Rotational constants A, B, C (GHz): 17.58451, 0.84011, 0.82049
Dipole moment mu (Debye): 0.5827
Isotropic polarizability alpha (Bohr^3): 56.04
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1274.9805
Zero-point vibrational energy (Hartree): 0.110458
Internal energy at 0 K (Hartree): -361.708121
Internal energy at 298.15 K (Hartree): -361.69995
Enthalpy at 298.15 K (Hartree): -361.699006
Free energy at 298.15 K (Hartree): -361.741978
Heat capacity at 298.15 K (cal/mol K): 26.217
Atomization energy at 0 K (kcal/mol): -1321.598587427
Atomization energy at 298.15 K (kcal/mol): -1328.91345984
Atomization enthalpy at 298.15 K (kcal/mol): -1336.618642851
Atomization free energy at 298.15 K (kcal/mol): -1231.3358103401