Molecule SMILES: CC1CC2N(C)C12CO
Rotational constants A, B, C (GHz): 2.2174, 1.37417, 1.19845
Dipole moment mu (Debye): 2.7866
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1203.1619
Zero-point vibrational energy (Hartree): 0.193532
Internal energy at 0 K (Hartree): -404.299909
Internal energy at 298.15 K (Hartree): -404.290396
Enthalpy at 298.15 K (Hartree): -404.289451
Free energy at 298.15 K (Hartree): -404.333721
Heat capacity at 298.15 K (cal/mol K): 36.287
Atomization energy at 0 K (kcal/mol): -2020.9027746441
Atomization energy at 298.15 K (kcal/mol): -2034.485834458
Atomization enthalpy at 298.15 K (kcal/mol): -2046.933102982
Atomization free energy at 298.15 K (kcal/mol): -1872.5006611981