Molecule SMILES: CC1COCC2(C)CN12
Rotational constants A, B, C (GHz): 2.45859, 1.58095, 1.13735
Dipole moment mu (Debye): 1.1757
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1168.2046
Zero-point vibrational energy (Hartree): 0.194691
Internal energy at 0 K (Hartree): -404.328108
Internal energy at 298.15 K (Hartree): -404.319278
Enthalpy at 298.15 K (Hartree): -404.318334
Free energy at 298.15 K (Hartree): -404.361032
Heat capacity at 298.15 K (cal/mol K): 34.72
Atomization energy at 0 K (kcal/mol): -2038.5979009351
Atomization energy at 298.15 K (kcal/mol): -2052.609549396
Atomization enthalpy at 298.15 K (kcal/mol): -2065.057445429
Atomization free energy at 298.15 K (kcal/mol): -1889.6385594971