Molecule SMILES: CC1OC1C1(C)CN1C
Rotational constants A, B, C (GHz): 2.3758, 1.25421, 1.12839
Dipole moment mu (Debye): 2.0228
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1251.3992
Zero-point vibrational energy (Hartree): 0.191542
Internal energy at 0 K (Hartree): -404.299104
Internal energy at 298.15 K (Hartree): -404.289096
Enthalpy at 298.15 K (Hartree): -404.288152
Free energy at 298.15 K (Hartree): -404.333987
Heat capacity at 298.15 K (cal/mol K): 37.409
Atomization energy at 0 K (kcal/mol): -2020.3976298991
Atomization energy at 298.15 K (kcal/mol): -2033.670072758
Atomization enthalpy at 298.15 K (kcal/mol): -2046.117968791
Atomization free energy at 298.15 K (kcal/mol): -1872.667578592