Molecule SMILES: CC1CCOCC2OC12
Rotational constants A, B, C (GHz): 2.46061, 1.58493, 1.10088
Dipole moment mu (Debye): 2.4712
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1159.0056
Zero-point vibrational energy (Hartree): 0.183679
Internal energy at 0 K (Hartree): -424.212369
Internal energy at 298.15 K (Hartree): -424.203972
Enthalpy at 298.15 K (Hartree): -424.203028
Free energy at 298.15 K (Hartree): -424.245279
Heat capacity at 298.15 K (cal/mol K): 32.59
Atomization energy at 0 K (kcal/mol): -1978.2415752791
Atomization energy at 298.15 K (kcal/mol): -1991.6363823931
Atomization enthalpy at 298.15 K (kcal/mol): -2003.4912824211
Atomization free energy at 298.15 K (kcal/mol): -1836.011012848