Molecule SMILES: O=C1NCCC2CC1O2
Rotational constants A, B, C (GHz): 2.60875, 1.78025, 1.29138
Dipole moment mu (Debye): 4.4273
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 999.8729
Zero-point vibrational energy (Hartree): 0.151235
Internal energy at 0 K (Hartree): -439.104016
Internal energy at 298.15 K (Hartree): -439.096811
Enthalpy at 298.15 K (Hartree): -439.095867
Free energy at 298.15 K (Hartree): -439.135564
Heat capacity at 298.15 K (cal/mol K): 28.691
Atomization energy at 0 K (kcal/mol): -1761.987541172
Atomization energy at 298.15 K (kcal/mol): -1773.464053273
Atomization enthalpy at 298.15 K (kcal/mol): -1783.539965286
Atomization free energy at 298.15 K (kcal/mol): -1638.650647222