Molecule SMILES: CC1OC11C2CC1OC2
Rotational constants A, B, C (GHz): 3.4672, 1.344, 1.26627
Dipole moment mu (Debye): 2.9525
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 1078.6884
Zero-point vibrational energy (Hartree): 0.159612
Internal energy at 0 K (Hartree): -422.982127
Internal energy at 298.15 K (Hartree): -422.974439
Enthalpy at 298.15 K (Hartree): -422.973495
Free energy at 298.15 K (Hartree): -423.014108
Heat capacity at 298.15 K (cal/mol K): 30.428
Atomization energy at 0 K (kcal/mol): -1834.1052680151
Atomization energy at 298.15 K (kcal/mol): -1846.1678735221
Atomization enthalpy at 298.15 K (kcal/mol): -1856.83678154
Atomization free energy at 298.15 K (kcal/mol): -1704.6627114951