Molecule SMILES: COC1CC2OCCC12
Rotational constants A, B, C (GHz): 3.00517, 1.29206, 1.15328
Dipole moment mu (Debye): 1.7068
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1170.0386
Zero-point vibrational energy (Hartree): 0.183874
Internal energy at 0 K (Hartree): -424.211822
Internal energy at 298.15 K (Hartree): -424.20347
Enthalpy at 298.15 K (Hartree): -424.202526
Free energy at 298.15 K (Hartree): -424.245141
Heat capacity at 298.15 K (cal/mol K): 31.961
Atomization energy at 0 K (kcal/mol): -1977.898327856
Atomization energy at 298.15 K (kcal/mol): -1991.321372875
Atomization enthalpy at 298.15 K (kcal/mol): -2003.176272903
Atomization free energy at 298.15 K (kcal/mol): -1835.9244166061