Molecule SMILES: COC12CC(C1)C2C
Rotational constants A, B, C (GHz): 3.23398, 1.78345, 1.4559
Dipole moment mu (Debye): 0.9276
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.098
HOMO-LUMO gap (Hartree): 0.3447
Electronic spatial extent r2 (Bohr^2): 967.995
Zero-point vibrational energy (Hartree): 0.176907
Internal energy at 0 K (Hartree): -348.950679
Internal energy at 298.15 K (Hartree): -348.942566
Enthalpy at 298.15 K (Hartree): -348.941622
Free energy at 298.15 K (Hartree): -348.983059
Heat capacity at 298.15 K (cal/mol K): 30.961
Atomization energy at 0 K (kcal/mol): -1854.55264878
Atomization energy at 298.15 K (kcal/mol): -1867.237115706
Atomization enthalpy at 298.15 K (kcal/mol): -1878.499647238
Atomization free energy at 298.15 K (kcal/mol): -1721.372648656