Molecule SMILES: CC1C2COC(C)CN12
Rotational constants A, B, C (GHz): 2.67851, 1.36975, 1.26561
Dipole moment mu (Debye): 0.4188
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1151.6541
Zero-point vibrational energy (Hartree): 0.195186
Internal energy at 0 K (Hartree): -404.328265
Internal energy at 298.15 K (Hartree): -404.319524
Enthalpy at 298.15 K (Hartree): -404.31858
Free energy at 298.15 K (Hartree): -404.361203
Heat capacity at 298.15 K (cal/mol K): 34.249
Atomization energy at 0 K (kcal/mol): -2038.6964198481
Atomization energy at 298.15 K (kcal/mol): -2052.76391661
Atomization enthalpy at 298.15 K (kcal/mol): -2065.211812643
Atomization free energy at 298.15 K (kcal/mol): -1889.745863536