Molecule SMILES: CC(O)(CNC=O)C=O
Rotational constants A, B, C (GHz): 2.65892, 0.97782, 0.87209
Dipole moment mu (Debye): 4.2557
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1370.3897
Zero-point vibrational energy (Hartree): 0.144165
Internal energy at 0 K (Hartree): -476.253502
Internal energy at 298.15 K (Hartree): -476.243182
Enthalpy at 298.15 K (Hartree): -476.242238
Free energy at 298.15 K (Hartree): -476.290117
Heat capacity at 298.15 K (cal/mol K): 35.917
Atomization energy at 0 K (kcal/mol): -1719.1154987831
Atomization energy at 298.15 K (kcal/mol): -1728.6366928401
Atomization enthalpy at 298.15 K (kcal/mol): -1738.712604853
Atomization free energy at 298.15 K (kcal/mol): -1598.7021692641