Molecule SMILES: CCCNC(C=O)C=O
Rotational constants A, B, C (GHz): 3.11427, 0.71263, 0.60331
Dipole moment mu (Debye): 4.4157
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1845.5309
Zero-point vibrational energy (Hartree): 0.166674
Internal energy at 0 K (Hartree): -440.285805
Internal energy at 298.15 K (Hartree): -440.274814
Enthalpy at 298.15 K (Hartree): -440.27387
Free energy at 298.15 K (Hartree): -440.324103
Heat capacity at 298.15 K (cal/mol K): 36.715
Atomization energy at 0 K (kcal/mol): -1875.719154859
Atomization energy at 298.15 K (kcal/mol): -1886.597023374
Atomization enthalpy at 298.15 K (kcal/mol): -1897.858927397
Atomization free energy at 298.15 K (kcal/mol): -1743.246984887