Molecule SMILES: CC(C)C1N2CC1(O)C2
Rotational constants A, B, C (GHz): 2.53335, 1.35958, 1.05213
Dipole moment mu (Debye): 1.6589
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1241.9173
Zero-point vibrational energy (Hartree): 0.193594
Internal energy at 0 K (Hartree): -404.27772
Internal energy at 298.15 K (Hartree): -404.268399
Enthalpy at 298.15 K (Hartree): -404.267455
Free energy at 298.15 K (Hartree): -404.311592
Heat capacity at 298.15 K (cal/mol K): 36.083
Atomization energy at 0 K (kcal/mol): -2006.978977443
Atomization energy at 298.15 K (kcal/mol): -2020.6825189851
Atomization enthalpy at 298.15 K (kcal/mol): -2033.130415018
Atomization free energy at 298.15 K (kcal/mol): -1858.6145145371