Molecule SMILES: CCC(O)CNC=O
Rotational constants A, B, C (GHz): 5.12209, 0.87049, 0.78573
Dipole moment mu (Debye): 3.6429
Isotropic polarizability alpha (Bohr^3): 70.02
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1452.2613
Zero-point vibrational energy (Hartree): 0.16424
Internal energy at 0 K (Hartree): -402.23055
Internal energy at 298.15 K (Hartree): -402.220955
Enthalpy at 298.15 K (Hartree): -402.220011
Free energy at 298.15 K (Hartree): -402.265814
Heat capacity at 298.15 K (cal/mol K): 33.606
Atomization energy at 0 K (kcal/mol): -1744.8941960121
Atomization energy at 298.15 K (kcal/mol): -1755.758886838
Atomization enthalpy at 298.15 K (kcal/mol): -1766.428422365
Atomization free energy at 298.15 K (kcal/mol): -1619.645282139