Molecule SMILES: N=C1CCC2(CO2)CO1
Rotational constants A, B, C (GHz): 3.9528, 1.17217, 1.01803
Dipole moment mu (Debye): 2.0782
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1173.8062
Zero-point vibrational energy (Hartree): 0.148953
Internal energy at 0 K (Hartree): -439.081647
Internal energy at 298.15 K (Hartree): -439.073856
Enthalpy at 298.15 K (Hartree): -439.072912
Free energy at 298.15 K (Hartree): -439.114443
Heat capacity at 298.15 K (cal/mol K): 30.099
Atomization energy at 0 K (kcal/mol): -1747.950792351
Atomization energy at 298.15 K (kcal/mol): -1759.059584178
Atomization enthalpy at 298.15 K (kcal/mol): -1769.135496191
Atomization free energy at 298.15 K (kcal/mol): -1625.397029633