Molecule SMILES: CC1(CC2(O1)COC2)C
Rotational constants A, B, C (GHz): 3.67022, 1.10367, 0.99842
Dipole moment mu (Debye): 2.6241
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1276.5579
Zero-point vibrational energy (Hartree): 0.180466
Internal energy at 0 K (Hartree): -424.20192
Internal energy at 298.15 K (Hartree): -424.192708
Enthalpy at 298.15 K (Hartree): -424.191764
Free energy at 298.15 K (Hartree): -424.236172
Heat capacity at 298.15 K (cal/mol K): 34.791
Atomization energy at 0 K (kcal/mol): -1971.684733738
Atomization energy at 298.15 K (kcal/mol): -1984.5681210171
Atomization enthalpy at 298.15 K (kcal/mol): -1996.423021045
Atomization free energy at 298.15 K (kcal/mol): -1830.2962883851