Molecule SMILES: N=COC1CC2(CO2)C1
Rotational constants A, B, C (GHz): 6.61349, 0.72222, 0.70638
Dipole moment mu (Debye): 4.2468
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1587.0894
Zero-point vibrational energy (Hartree): 0.146246
Internal energy at 0 K (Hartree): -439.04474
Internal energy at 298.15 K (Hartree): -439.036047
Enthalpy at 298.15 K (Hartree): -439.035103
Free energy at 298.15 K (Hartree): -439.079497
Heat capacity at 298.15 K (cal/mol K): 31.588
Atomization energy at 0 K (kcal/mol): -1724.791317688
Atomization energy at 298.15 K (kcal/mol): -1735.334096397
Atomization enthalpy at 298.15 K (kcal/mol): -1745.41000841
Atomization free energy at 298.15 K (kcal/mol): -1603.4681001191