Molecule SMILES: C(COCC=O)NC=O
Rotational constants A, B, C (GHz): 5.51244, 0.53023, 0.50448
Dipole moment mu (Debye): 1.3102
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 2072.5495
Zero-point vibrational energy (Hartree): 0.144637
Internal energy at 0 K (Hartree): -476.240064
Internal energy at 298.15 K (Hartree): -476.229698
Enthalpy at 298.15 K (Hartree): -476.228754
Free energy at 298.15 K (Hartree): -476.27845
Heat capacity at 298.15 K (cal/mol K): 33.927
Atomization energy at 0 K (kcal/mol): -1710.6830328411
Atomization energy at 298.15 K (kcal/mol): -1720.175361484
Atomization enthalpy at 298.15 K (kcal/mol): -1730.251273497
Atomization free energy at 298.15 K (kcal/mol): -1591.3810217611