Molecule SMILES: OCC(NC=O)C=O
Rotational constants A, B, C (GHz): 2.70639, 1.6007, 1.1866
Dipole moment mu (Debye): 0.8461
Isotropic polarizability alpha (Bohr^3): 58.87
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1002.8468
Zero-point vibrational energy (Hartree): 0.117208
Internal energy at 0 K (Hartree): -436.962999
Internal energy at 298.15 K (Hartree): -436.95441
Enthalpy at 298.15 K (Hartree): -436.953466
Free energy at 298.15 K (Hartree): -436.996782
Heat capacity at 298.15 K (cal/mol K): 29.418
Atomization energy at 0 K (kcal/mol): -1441.0129226181
Atomization energy at 298.15 K (kcal/mol): -1448.954049013
Atomization enthalpy at 298.15 K (kcal/mol): -1457.25160052
Atomization free energy at 298.15 K (kcal/mol): -1341.320567788