Molecule SMILES: C1OC1C12CC(CC1)O2
Rotational constants A, B, C (GHz): 3.72246, 1.31198, 1.2066
Dipole moment mu (Debye): 2.6335
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 1087.5333
Zero-point vibrational energy (Hartree): 0.160471
Internal energy at 0 K (Hartree): -422.982177
Internal energy at 298.15 K (Hartree): -422.974726
Enthalpy at 298.15 K (Hartree): -422.973781
Free energy at 298.15 K (Hartree): -423.014385
Heat capacity at 298.15 K (cal/mol K): 29.492
Atomization energy at 0 K (kcal/mol): -1834.136643465
Atomization energy at 298.15 K (kcal/mol): -1846.347968605
Atomization enthalpy at 298.15 K (kcal/mol): -1857.016249114
Atomization free energy at 298.15 K (kcal/mol): -1704.836531488