Molecule SMILES: CC1OCC11CCOC1
Rotational constants A, B, C (GHz): 3.00975, 1.24956, 1.09451
Dipole moment mu (Debye): 1.7025
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1195.9993
Zero-point vibrational energy (Hartree): 0.183284
Internal energy at 0 K (Hartree): -424.212776
Internal energy at 298.15 K (Hartree): -424.204099
Enthalpy at 298.15 K (Hartree): -424.203155
Free energy at 298.15 K (Hartree): -424.247412
Heat capacity at 298.15 K (cal/mol K): 32.383
Atomization energy at 0 K (kcal/mol): -1978.4969714421
Atomization energy at 298.15 K (kcal/mol): -1991.7160760361
Atomization enthalpy at 298.15 K (kcal/mol): -2003.570976064
Atomization free energy at 298.15 K (kcal/mol): -1837.349489545