Molecule SMILES: CN1CC1C1COCO1
Rotational constants A, B, C (GHz): 3.62176, 1.09815, 1.0136
Dipole moment mu (Debye): 0.7217
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1244.0736
Zero-point vibrational energy (Hartree): 0.171624
Internal energy at 0 K (Hartree): -440.241934
Internal energy at 298.15 K (Hartree): -440.233264
Enthalpy at 298.15 K (Hartree): -440.232319
Free energy at 298.15 K (Hartree): -440.276008
Heat capacity at 298.15 K (cal/mol K): 31.819
Atomization energy at 0 K (kcal/mol): -1848.1897075201
Atomization energy at 298.15 K (kcal/mol): -1860.5240244241
Atomization enthalpy at 298.15 K (kcal/mol): -1871.785300938
Atomization free energy at 298.15 K (kcal/mol): -1713.066939532