Molecule SMILES: CC1C2C3(O)CC1C23C
Rotational constants A, B, C (GHz): 2.49881, 1.51607, 1.26728
Dipole moment mu (Debye): 0.9854
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1123.9005
Zero-point vibrational energy (Hartree): 0.181851
Internal energy at 0 K (Hartree): -387.046522
Internal energy at 298.15 K (Hartree): -387.037666
Enthalpy at 298.15 K (Hartree): -387.036721
Free energy at 298.15 K (Hartree): -387.079316
Heat capacity at 298.15 K (cal/mol K): 34.857
Atomization energy at 0 K (kcal/mol): -2010.846942919
Atomization energy at 298.15 K (kcal/mol): -2023.9543509111
Atomization enthalpy at 298.15 K (kcal/mol): -2035.80862343
Atomization free energy at 298.15 K (kcal/mol): -1868.7996131161