Molecule SMILES: CC1CC2OC11COC21
Rotational constants A, B, C (GHz): 2.58683, 1.83053, 1.47421
Dipole moment mu (Debye): 0.6507
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 970.036
Zero-point vibrational energy (Hartree): 0.159384
Internal energy at 0 K (Hartree): -422.892056
Internal energy at 298.15 K (Hartree): -422.884653
Enthalpy at 298.15 K (Hartree): -422.883709
Free energy at 298.15 K (Hartree): -422.923426
Heat capacity at 298.15 K (cal/mol K): 30.344
Atomization energy at 0 K (kcal/mol): -1777.5849048761
Atomization energy at 298.15 K (kcal/mol): -1789.826350448
Atomization enthalpy at 298.15 K (kcal/mol): -1800.4952584661
Atomization free energy at 298.15 K (kcal/mol): -1647.758940357