Molecule SMILES: CC1(C)C(O)CC2CN12
Rotational constants A, B, C (GHz): 2.04862, 1.76886, 1.54584
Dipole moment mu (Debye): 2.3565
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1046.9033
Zero-point vibrational energy (Hartree): 0.194191
Internal energy at 0 K (Hartree): -404.336939
Internal energy at 298.15 K (Hartree): -404.327975
Enthalpy at 298.15 K (Hartree): -404.327031
Free energy at 298.15 K (Hartree): -404.369522
Heat capacity at 298.15 K (cal/mol K): 36.014
Atomization energy at 0 K (kcal/mol): -2044.139432914
Atomization energy at 298.15 K (kcal/mol): -2058.066995169
Atomization enthalpy at 298.15 K (kcal/mol): -2070.514891202
Atomization free energy at 298.15 K (kcal/mol): -1894.966110907