Molecule SMILES: OC1C2CC11OCC1C2
Rotational constants A, B, C (GHz): 2.52637, 1.88285, 1.44422
Dipole moment mu (Debye): 3.1184
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 964.4126
Zero-point vibrational energy (Hartree): 0.161359
Internal energy at 0 K (Hartree): -422.950996
Internal energy at 298.15 K (Hartree): -422.943926
Enthalpy at 298.15 K (Hartree): -422.942981
Free energy at 298.15 K (Hartree): -422.981946
Heat capacity at 298.15 K (cal/mol K): 29.705
Atomization energy at 0 K (kcal/mol): -1814.570285336
Atomization energy at 298.15 K (kcal/mol): -1827.0206914051
Atomization enthalpy at 298.15 K (kcal/mol): -1837.688971914
Atomization free energy at 298.15 K (kcal/mol): -1684.4807670371