Molecule SMILES: C1OC11C2C3OC2C13
Rotational constants A, B, C (GHz): 6.57005, 1.68575, 1.62768
Dipole moment mu (Debye): 1.8171
Isotropic polarizability alpha (Bohr^3): 60.77
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 783.2097
Zero-point vibrational energy (Hartree): 0.106762
Internal energy at 0 K (Hartree): -382.407475
Internal energy at 298.15 K (Hartree): -382.401732
Enthalpy at 298.15 K (Hartree): -382.400787
Free energy at 298.15 K (Hartree): -382.437159
Heat capacity at 298.15 K (cal/mol K): 23.128
Atomization energy at 0 K (kcal/mol): -1378.039256923
Atomization energy at 298.15 K (kcal/mol): -1386.878976206
Atomization enthalpy at 298.15 K (kcal/mol): -1394.582904199
Atomization free energy at 298.15 K (kcal/mol): -1283.024354179