Molecule SMILES: N=C1OCCC(=O)C=C1
Rotational constants A, B, C (GHz): 3.32897, 1.29055, 0.97296
Dipole moment mu (Debye): 2.1241
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0849
HOMO-LUMO gap (Hartree): 0.173
Electronic spatial extent r2 (Bohr^2): 1155.6555
Zero-point vibrational energy (Hartree): 0.125791
Internal energy at 0 K (Hartree): -437.917159
Internal energy at 298.15 K (Hartree): -437.909459
Enthalpy at 298.15 K (Hartree): -437.908514
Free energy at 298.15 K (Hartree): -437.949971
Heat capacity at 298.15 K (cal/mol K): 28.844
Atomization energy at 0 K (kcal/mol): -1645.0757118731
Atomization energy at 298.15 K (kcal/mol): -1654.464501531
Atomization enthalpy at 298.15 K (kcal/mol): -1663.353794025
Atomization free energy at 298.15 K (kcal/mol): -1535.902951071