Molecule SMILES: COC12CC(C1)C2(C)O
Rotational constants A, B, C (GHz): 2.47438, 1.39947, 1.30345
Dipole moment mu (Debye): 1.4561
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1135.9529
Zero-point vibrational energy (Hartree): 0.180876
Internal energy at 0 K (Hartree): -424.16754
Internal energy at 298.15 K (Hartree): -424.158215
Enthalpy at 298.15 K (Hartree): -424.15727
Free energy at 298.15 K (Hartree): -424.201237
Heat capacity at 298.15 K (cal/mol K): 35.854
Atomization energy at 0 K (kcal/mol): -1950.110974318
Atomization energy at 298.15 K (kcal/mol): -1962.92345308
Atomization enthalpy at 298.15 K (kcal/mol): -1974.777725599
Atomization free energy at 298.15 K (kcal/mol): -1808.3742614701