Molecule SMILES: OC1COCC11COC1
Rotational constants A, B, C (GHz): 2.71796, 1.44643, 1.21097
Dipole moment mu (Debye): 2.1583
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1080.0167
Zero-point vibrational energy (Hartree): 0.159487
Internal energy at 0 K (Hartree): -460.131516
Internal energy at 298.15 K (Hartree): -460.122928
Enthalpy at 298.15 K (Hartree): -460.121984
Free energy at 298.15 K (Hartree): -460.165689
Heat capacity at 298.15 K (cal/mol K): 31.246
Atomization energy at 0 K (kcal/mol): -1791.1723572531
Atomization energy at 298.15 K (kcal/mol): -1802.669577151
Atomization enthalpy at 298.15 K (kcal/mol): -1813.338485169
Atomization free energy at 298.15 K (kcal/mol): -1662.849276789