Molecule SMILES: CC1CC2(CN2)C1O
Rotational constants A, B, C (GHz): 3.79768, 1.60671, 1.33364
Dipole moment mu (Debye): 2.3533
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 985.1576
Zero-point vibrational energy (Hartree): 0.165243
Internal energy at 0 K (Hartree): -365.019249
Internal energy at 298.15 K (Hartree): -365.011029
Enthalpy at 298.15 K (Hartree): -365.010084
Free energy at 298.15 K (Hartree): -365.051569
Heat capacity at 298.15 K (cal/mol K): 31.422
Atomization energy at 0 K (kcal/mol): -1748.9767695661
Atomization energy at 298.15 K (kcal/mol): -1760.7049127761
Atomization enthalpy at 298.15 K (kcal/mol): -1771.373820794
Atomization free energy at 298.15 K (kcal/mol): -1622.136492869