Molecule SMILES: CC1(O)C2CC(O)C12C
Rotational constants A, B, C (GHz): 2.18377, 1.53634, 1.32182
Dipole moment mu (Debye): 2.0583
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1112.6409
Zero-point vibrational energy (Hartree): 0.180198
Internal energy at 0 K (Hartree): -424.19615
Internal energy at 298.15 K (Hartree): -424.186393
Enthalpy at 298.15 K (Hartree): -424.185449
Free energy at 298.15 K (Hartree): -424.229641
Heat capacity at 298.15 K (cal/mol K): 37.731
Atomization energy at 0 K (kcal/mol): -1968.0640068081
Atomization energy at 298.15 K (kcal/mol): -1980.6054016821
Atomization enthalpy at 298.15 K (kcal/mol): -1992.46030171
Atomization free energy at 298.15 K (kcal/mol): -1826.1980271061