Molecule SMILES: CC1(O)CC(O)C11CC1
Rotational constants A, B, C (GHz): 2.12711, 1.54708, 1.22832
Dipole moment mu (Debye): 2.3653
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1140.0833
Zero-point vibrational energy (Hartree): 0.180261
Internal energy at 0 K (Hartree): -424.200972
Internal energy at 298.15 K (Hartree): -424.19141
Enthalpy at 298.15 K (Hartree): -424.190466
Free energy at 298.15 K (Hartree): -424.234846
Heat capacity at 298.15 K (cal/mol K): 37.254
Atomization energy at 0 K (kcal/mol): -1971.089855206
Atomization energy at 298.15 K (kcal/mol): -1983.753614335
Atomization enthalpy at 298.15 K (kcal/mol): -1995.608514363
Atomization free energy at 298.15 K (kcal/mol): -1829.464211451