Molecule SMILES: COC12CC1(C)C1OC21
Rotational constants A, B, C (GHz): 2.47432, 1.56879, 1.25182
Dipole moment mu (Debye): 2.5507
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1092.6832
Zero-point vibrational energy (Hartree): 0.157205
Internal energy at 0 K (Hartree): -422.954825
Internal energy at 298.15 K (Hartree): -422.946041
Enthalpy at 298.15 K (Hartree): -422.945097
Free energy at 298.15 K (Hartree): -422.988233
Heat capacity at 298.15 K (cal/mol K): 32.934
Atomization energy at 0 K (kcal/mol): -1816.9730172971
Atomization energy at 298.15 K (kcal/mol): -1828.34787294
Atomization enthalpy at 298.15 K (kcal/mol): -1839.016780958
Atomization free energy at 298.15 K (kcal/mol): -1688.42591612