Molecule SMILES: CC1OC1(C)CN1CC1
Rotational constants A, B, C (GHz): 2.99557, 0.98239, 0.90955
Dipole moment mu (Debye): 1.7924
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1424.6817
Zero-point vibrational energy (Hartree): 0.191866
Internal energy at 0 K (Hartree): -404.304425
Internal energy at 298.15 K (Hartree): -404.294413
Enthalpy at 298.15 K (Hartree): -404.293468
Free energy at 298.15 K (Hartree): -404.339753
Heat capacity at 298.15 K (cal/mol K): 36.788
Atomization energy at 0 K (kcal/mol): -2023.736605288
Atomization energy at 298.15 K (kcal/mol): -2037.0065381111
Atomization enthalpy at 298.15 K (kcal/mol): -2049.453806635
Atomization free energy at 298.15 K (kcal/mol): -1876.285795486