Molecule SMILES: CC1(C)OC11C2CC1O2
Rotational constants A, B, C (GHz): 3.23417, 1.27526, 1.24021
Dipole moment mu (Debye): 3.3842
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1119.4107
Zero-point vibrational energy (Hartree): 0.156583
Internal energy at 0 K (Hartree): -422.936732
Internal energy at 298.15 K (Hartree): -422.928214
Enthalpy at 298.15 K (Hartree): -422.92727
Free energy at 298.15 K (Hartree): -422.969466
Heat capacity at 298.15 K (cal/mol K): 32.952
Atomization energy at 0 K (kcal/mol): -1805.6194969601
Atomization energy at 298.15 K (kcal/mol): -1817.1612699971
Atomization enthalpy at 298.15 K (kcal/mol): -1827.830178015
Atomization free energy at 298.15 K (kcal/mol): -1676.649454717