Molecule SMILES: COC1(C)CC2CC1O2
Rotational constants A, B, C (GHz): 2.99688, 1.42494, 1.27503
Dipole moment mu (Debye): 2.5368
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1099.8279
Zero-point vibrational energy (Hartree): 0.18213
Internal energy at 0 K (Hartree): -424.193046
Internal energy at 298.15 K (Hartree): -424.184487
Enthalpy at 298.15 K (Hartree): -424.183543
Free energy at 298.15 K (Hartree): -424.225807
Heat capacity at 298.15 K (cal/mol K): 33.583
Atomization energy at 0 K (kcal/mol): -1966.1162188721
Atomization energy at 298.15 K (kcal/mol): -1979.4093695281
Atomization enthalpy at 298.15 K (kcal/mol): -1991.264269556
Atomization free energy at 298.15 K (kcal/mol): -1823.7921576