Molecule SMILES: CC1C2CC(O2)C2CN12
Rotational constants A, B, C (GHz): 2.44894, 2.02036, 1.48558
Dipole moment mu (Debye): 2.2623
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 964.0049
Zero-point vibrational energy (Hartree): 0.173323
Internal energy at 0 K (Hartree): -403.10177
Internal energy at 298.15 K (Hartree): -403.094537
Enthalpy at 298.15 K (Hartree): -403.093593
Free energy at 298.15 K (Hartree): -403.13292
Heat capacity at 298.15 K (cal/mol K): 30.117
Atomization energy at 0 K (kcal/mol): -1896.9113888071
Atomization energy at 298.15 K (kcal/mol): -1910.1480636531
Atomization enthalpy at 298.15 K (kcal/mol): -1921.409967676
Atomization free energy at 298.15 K (kcal/mol): -1760.2098081751