Molecule SMILES: COC1OCCC11CC1
Rotational constants A, B, C (GHz): 2.30888, 1.57088, 1.09488
Dipole moment mu (Debye): 0.5686
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3474
Electronic spatial extent r2 (Bohr^2): 1185.5534
Zero-point vibrational energy (Hartree): 0.182847
Internal energy at 0 K (Hartree): -424.21539
Internal energy at 298.15 K (Hartree): -424.206483
Enthalpy at 298.15 K (Hartree): -424.205539
Free energy at 298.15 K (Hartree): -424.249799
Heat capacity at 298.15 K (cal/mol K): 33.385
Atomization energy at 0 K (kcal/mol): -1980.1372799681
Atomization energy at 298.15 K (kcal/mol): -1993.212057492
Atomization enthalpy at 298.15 K (kcal/mol): -2005.06695752
Atomization free energy at 298.15 K (kcal/mol): -1838.847353528