Molecule SMILES: CN1CC1(C)C1(O)CC1
Rotational constants A, B, C (GHz): 2.76303, 1.29062, 1.11827
Dipole moment mu (Debye): 2.6222
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1218.8015
Zero-point vibrational energy (Hartree): 0.19223
Internal energy at 0 K (Hartree): -404.304957
Internal energy at 298.15 K (Hartree): -404.295296
Enthalpy at 298.15 K (Hartree): -404.294352
Free energy at 298.15 K (Hartree): -404.338892
Heat capacity at 298.15 K (cal/mol K): 37.636
Atomization energy at 0 K (kcal/mol): -2024.070440076
Atomization energy at 298.15 K (kcal/mol): -2037.5606285581
Atomization enthalpy at 298.15 K (kcal/mol): -2050.008524591
Atomization free energy at 298.15 K (kcal/mol): -1875.745510237