Molecule SMILES: N=C1OCC2(CO2)C=C1
Rotational constants A, B, C (GHz): 4.23733, 1.22298, 1.04171
Dipole moment mu (Debye): 3.5167
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1123.6944
Zero-point vibrational energy (Hartree): 0.125407
Internal energy at 0 K (Hartree): -437.87998
Internal energy at 298.15 K (Hartree): -437.872588
Enthalpy at 298.15 K (Hartree): -437.871644
Free energy at 298.15 K (Hartree): -437.911996
Heat capacity at 298.15 K (cal/mol K): 28.481
Atomization energy at 0 K (kcal/mol): -1621.745554762
Atomization energy at 298.15 K (kcal/mol): -1631.327617192
Atomization enthalpy at 298.15 K (kcal/mol): -1640.217537195
Atomization free energy at 298.15 K (kcal/mol): -1512.073296796