Molecule SMILES: CC(C)C1(O)C2CC1O2
Rotational constants A, B, C (GHz): 2.85429, 1.28304, 1.24499
Dipole moment mu (Debye): 1.6974
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1152.6314
Zero-point vibrational energy (Hartree): 0.18118
Internal energy at 0 K (Hartree): -424.161355
Internal energy at 298.15 K (Hartree): -424.152478
Enthalpy at 298.15 K (Hartree): -424.151534
Free energy at 298.15 K (Hartree): -424.194562
Heat capacity at 298.15 K (cal/mol K): 35.047
Atomization energy at 0 K (kcal/mol): -1946.2298311531
Atomization energy at 298.15 K (kcal/mol): -1959.323433947
Atomization enthalpy at 298.15 K (kcal/mol): -1971.1783339751
Atomization free energy at 298.15 K (kcal/mol): -1804.185638895