Molecule SMILES: C(C=O)NCC(=O)N
Rotational constants A, B, C (GHz): 5.49998, 0.86136, 0.81338
Dipole moment mu (Debye): 5.6204
Isotropic polarizability alpha (Bohr^3): 62.5
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1363.2774
Zero-point vibrational energy (Hartree): 0.128451
Internal energy at 0 K (Hartree): -417.084419
Internal energy at 298.15 K (Hartree): -417.074967
Enthalpy at 298.15 K (Hartree): -417.074022
Free energy at 298.15 K (Hartree): -417.120236
Heat capacity at 298.15 K (cal/mol K): 31.503
Atomization energy at 0 K (kcal/mol): -1504.934126903
Atomization energy at 298.15 K (kcal/mol): -1513.222265775
Atomization enthalpy at 298.15 K (kcal/mol): -1522.112185778
Atomization free energy at 298.15 K (kcal/mol): -1399.780561246