Molecule SMILES: COC1CNC1C(C)=O
Rotational constants A, B, C (GHz): 2.21044, 1.32253, 1.05395
Dipole moment mu (Debye): 3.6632
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1249.9032
Zero-point vibrational energy (Hartree): 0.168847
Internal energy at 0 K (Hartree): -440.264732
Internal energy at 298.15 K (Hartree): -440.254797
Enthalpy at 298.15 K (Hartree): -440.253853
Free energy at 298.15 K (Hartree): -440.300265
Heat capacity at 298.15 K (cal/mol K): 35.105
Atomization energy at 0 K (kcal/mol): -1862.495657702
Atomization energy at 298.15 K (kcal/mol): -1874.036175721
Atomization enthalpy at 298.15 K (kcal/mol): -1885.298079744
Atomization free energy at 298.15 K (kcal/mol): -1728.288425345