Molecule SMILES: C(CC=O)CNC(=O)N
Rotational constants A, B, C (GHz): 5.11798, 0.54889, 0.52899
Dipole moment mu (Debye): 4.4225
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 2027.1266
Zero-point vibrational energy (Hartree): 0.15787
Internal energy at 0 K (Hartree): -456.395509
Internal energy at 298.15 K (Hartree): -456.384997
Enthalpy at 298.15 K (Hartree): -456.384053
Free energy at 298.15 K (Hartree): -456.432919
Heat capacity at 298.15 K (cal/mol K): 36.168
Atomization energy at 0 K (kcal/mol): -1795.955230851
Atomization energy at 298.15 K (kcal/mol): -1806.244495924
Atomization enthalpy at 298.15 K (kcal/mol): -1816.913403942
Atomization free energy at 298.15 K (kcal/mol): -1669.303206854