Molecule SMILES: CC1OC2CC11COC21
Rotational constants A, B, C (GHz): 2.62279, 1.82883, 1.49073
Dipole moment mu (Debye): 2.3311
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0439
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 963.1439
Zero-point vibrational energy (Hartree): 0.159938
Internal energy at 0 K (Hartree): -422.907218
Internal energy at 298.15 K (Hartree): -422.899994
Enthalpy at 298.15 K (Hartree): -422.89905
Free energy at 298.15 K (Hartree): -422.938387
Heat capacity at 298.15 K (cal/mol K): 29.868
Atomization energy at 0 K (kcal/mol): -1787.0991963341
Atomization energy at 298.15 K (kcal/mol): -1799.452966017
Atomization enthalpy at 298.15 K (kcal/mol): -1810.121874035
Atomization free energy at 298.15 K (kcal/mol): -1657.147102506