Molecule SMILES: CC1(CCO)C2CC1O2
Rotational constants A, B, C (GHz): 3.21173, 1.04543, 0.90544
Dipole moment mu (Debye): 1.8437
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1347.2271
Zero-point vibrational energy (Hartree): 0.181191
Internal energy at 0 K (Hartree): -424.145322
Internal energy at 298.15 K (Hartree): -424.136072
Enthalpy at 298.15 K (Hartree): -424.135128
Free energy at 298.15 K (Hartree): -424.179809
Heat capacity at 298.15 K (cal/mol K): 34.961
Atomization energy at 0 K (kcal/mol): -1936.1689793561
Atomization energy at 298.15 K (kcal/mol): -1949.028521293
Atomization enthalpy at 298.15 K (kcal/mol): -1960.8834213211
Atomization free energy at 298.15 K (kcal/mol): -1794.927998618