Molecule SMILES: OCCC(O)CN1CC1
Rotational constants A, B, C (GHz): 5.27437, 0.62546, 0.58402
Dipole moment mu (Debye): 1.1583
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1911.7942
Zero-point vibrational energy (Hartree): 0.192159
Internal energy at 0 K (Hartree): -441.438839
Internal energy at 298.15 K (Hartree): -441.428246
Enthalpy at 298.15 K (Hartree): -441.427302
Free energy at 298.15 K (Hartree): -441.475344
Heat capacity at 298.15 K (cal/mol K): 37.924
Atomization energy at 0 K (kcal/mol): -1971.406747251
Atomization energy at 298.15 K (kcal/mol): -1984.311469836
Atomization enthalpy at 298.15 K (kcal/mol): -1996.759365869
Atomization free energy at 298.15 K (kcal/mol): -1824.43849187