Molecule SMILES: COC(=O)CN1CC1
Rotational constants A, B, C (GHz): 6.67662, 1.05721, 0.95285
Dipole moment mu (Debye): 2.0452
Isotropic polarizability alpha (Bohr^3): 65.95
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1222.359
Zero-point vibrational energy (Hartree): 0.140702
Internal energy at 0 K (Hartree): -400.992463
Internal energy at 298.15 K (Hartree): -400.983762
Enthalpy at 298.15 K (Hartree): -400.982818
Free energy at 298.15 K (Hartree): -401.027047
Heat capacity at 298.15 K (cal/mol K): 29.767
Atomization energy at 0 K (kcal/mol): -1595.835080643
Atomization energy at 298.15 K (kcal/mol): -1605.483659027
Atomization enthalpy at 298.15 K (kcal/mol): -1614.967202544
Atomization free energy at 298.15 K (kcal/mol): -1483.530422422