Molecule SMILES: CC1(C)CN2CC1(O)C2
Rotational constants A, B, C (GHz): 2.19401, 1.78712, 1.5243
Dipole moment mu (Debye): 0.9875
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1031.0622
Zero-point vibrational energy (Hartree): 0.19483
Internal energy at 0 K (Hartree): -404.317509
Internal energy at 298.15 K (Hartree): -404.308856
Enthalpy at 298.15 K (Hartree): -404.307911
Free energy at 298.15 K (Hartree): -404.34973
Heat capacity at 298.15 K (cal/mol K): 35.413
Atomization energy at 0 K (kcal/mol): -2031.946933044
Atomization energy at 298.15 K (kcal/mol): -2046.0696505981
Atomization enthalpy at 298.15 K (kcal/mol): -2058.516919122
Atomization free energy at 298.15 K (kcal/mol): -1882.5464527791