Molecule SMILES: OCCC1CCC(=O)N1
Rotational constants A, B, C (GHz): 3.81391, 0.78913, 0.68164
Dipole moment mu (Debye): 3.6082
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1625.0551
Zero-point vibrational energy (Hartree): 0.171787
Internal energy at 0 K (Hartree): -440.331828
Internal energy at 298.15 K (Hartree): -440.322494
Enthalpy at 298.15 K (Hartree): -440.321549
Free energy at 298.15 K (Hartree): -440.366751
Heat capacity at 298.15 K (cal/mol K): 34.026
Atomization energy at 0 K (kcal/mol): -1904.5990015661
Atomization energy at 298.15 K (kcal/mol): -1916.5166524941
Atomization enthalpy at 298.15 K (kcal/mol): -1927.777929008
Atomization free energy at 298.15 K (kcal/mol): -1770.0089887191