Molecule SMILES: O=C1NCC2(CO2)C=C1
Rotational constants A, B, C (GHz): 4.20891, 1.18443, 1.01108
Dipole moment mu (Debye): 2.8999
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1137.9433
Zero-point vibrational energy (Hartree): 0.125831
Internal energy at 0 K (Hartree): -437.906534
Internal energy at 298.15 K (Hartree): -437.89907
Enthalpy at 298.15 K (Hartree): -437.898126
Free energy at 298.15 K (Hartree): -437.938618
Heat capacity at 298.15 K (cal/mol K): 28.746
Atomization energy at 0 K (kcal/mol): -1638.4084287481
Atomization energy at 298.15 K (kcal/mol): -1647.9453105301
Atomization enthalpy at 298.15 K (kcal/mol): -1656.835230533
Atomization free energy at 298.15 K (kcal/mol): -1528.7788413941