Molecule SMILES: C1C2(CN1CC=O)CO2
Rotational constants A, B, C (GHz): 5.74384, 0.74311, 0.71186
Dipole moment mu (Debye): 2.6435
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1557.6482
Zero-point vibrational energy (Hartree): 0.145147
Internal energy at 0 K (Hartree): -439.03281
Internal energy at 298.15 K (Hartree): -439.023994
Enthalpy at 298.15 K (Hartree): -439.023049
Free energy at 298.15 K (Hartree): -439.067522
Heat capacity at 298.15 K (cal/mol K): 31.574
Atomization energy at 0 K (kcal/mol): -1717.305135318
Atomization energy at 298.15 K (kcal/mol): -1727.77073042
Atomization enthalpy at 298.15 K (kcal/mol): -1737.846014924
Atomization free energy at 298.15 K (kcal/mol): -1595.953679844