Molecule SMILES: C(CC=O)CNC=O
Rotational constants A, B, C (GHz): 6.00603, 0.72206, 0.68512
Dipole moment mu (Debye): 3.3544
Isotropic polarizability alpha (Bohr^3): 67.3
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1570.4366
Zero-point vibrational energy (Hartree): 0.140546
Internal energy at 0 K (Hartree): -401.035247
Internal energy at 298.15 K (Hartree): -401.02596
Enthalpy at 298.15 K (Hartree): -401.025016
Free energy at 298.15 K (Hartree): -401.071313
Heat capacity at 298.15 K (cal/mol K): 30.767
Atomization energy at 0 K (kcal/mol): -1622.6824256991
Atomization energy at 298.15 K (kcal/mol): -1631.9632838091
Atomization enthalpy at 298.15 K (kcal/mol): -1641.446827326
Atomization free energy at 298.15 K (kcal/mol): -1511.307735816