Molecule SMILES: OC1C(O)C1N1CC1
Rotational constants A, B, C (GHz): 3.50114, 1.63768, 1.41334
Dipole moment mu (Debye): 2.5996
Isotropic polarizability alpha (Bohr^3): 65.07
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 931.9073
Zero-point vibrational energy (Hartree): 0.141773
Internal energy at 0 K (Hartree): -400.930882
Internal energy at 298.15 K (Hartree): -400.923151
Enthalpy at 298.15 K (Hartree): -400.922207
Free energy at 298.15 K (Hartree): -400.963291
Heat capacity at 298.15 K (cal/mol K): 29.246
Atomization energy at 0 K (kcal/mol): -1557.1924489141
Atomization energy at 298.15 K (kcal/mol): -1567.449711028
Atomization enthalpy at 298.15 K (kcal/mol): -1576.933254545
Atomization free energy at 298.15 K (kcal/mol): -1443.5229586181