Molecule SMILES: OC12CC(C1)COC2
Rotational constants A, B, C (GHz): 3.46522, 2.15881, 1.72825
Dipole moment mu (Debye): 0.6847
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 808.4402
Zero-point vibrational energy (Hartree): 0.155658
Internal energy at 0 K (Hartree): -384.927113
Internal energy at 298.15 K (Hartree): -384.920313
Enthalpy at 298.15 K (Hartree): -384.919369
Free energy at 298.15 K (Hartree): -384.957538
Heat capacity at 298.15 K (cal/mol K): 27.714
Atomization energy at 0 K (kcal/mol): -1703.4315388371
Atomization energy at 298.15 K (kcal/mol): -1715.1621920831
Atomization enthalpy at 298.15 K (kcal/mol): -1725.238731605
Atomization free energy at 298.15 K (kcal/mol): -1582.1396967181