Molecule SMILES: CC1(C)OCC2CC1O2
Rotational constants A, B, C (GHz): 2.60846, 1.60979, 1.56754
Dipole moment mu (Debye): 1.1617
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1011.3634
Zero-point vibrational energy (Hartree): 0.18276
Internal energy at 0 K (Hartree): -424.217928
Internal energy at 298.15 K (Hartree): -424.20969
Enthalpy at 298.15 K (Hartree): -424.208746
Free energy at 298.15 K (Hartree): -424.249974
Heat capacity at 298.15 K (cal/mol K): 33.274
Atomization energy at 0 K (kcal/mol): -1981.72989781
Atomization energy at 298.15 K (kcal/mol): -1995.2244788551
Atomization enthalpy at 298.15 K (kcal/mol): -2007.079378883
Atomization free energy at 298.15 K (kcal/mol): -1838.957167603