Molecule SMILES: CCC(=O)C1NCC1O
Rotational constants A, B, C (GHz): 3.12328, 1.05427, 0.92192
Dipole moment mu (Debye): 2.9297
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1355.1659
Zero-point vibrational energy (Hartree): 0.169434
Internal energy at 0 K (Hartree): -440.274687
Internal energy at 298.15 K (Hartree): -440.26485
Enthalpy at 298.15 K (Hartree): -440.263905
Free energy at 298.15 K (Hartree): -440.310751
Heat capacity at 298.15 K (cal/mol K): 35.192
Atomization energy at 0 K (kcal/mol): -1868.742509797
Atomization energy at 298.15 K (kcal/mol): -1880.344523698
Atomization enthalpy at 298.15 K (kcal/mol): -1891.605800212
Atomization free energy at 298.15 K (kcal/mol): -1734.868484719