Molecule SMILES: CC1COC11C2COC12
Rotational constants A, B, C (GHz): 2.92948, 1.46523, 1.19583
Dipole moment mu (Debye): 1.4471
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1090.9601
Zero-point vibrational energy (Hartree): 0.158639
Internal energy at 0 K (Hartree): -422.951411
Internal energy at 298.15 K (Hartree): -422.943234
Enthalpy at 298.15 K (Hartree): -422.94229
Free energy at 298.15 K (Hartree): -422.984457
Heat capacity at 298.15 K (cal/mol K): 31.063
Atomization energy at 0 K (kcal/mol): -1814.8307015711
Atomization energy at 298.15 K (kcal/mol): -1826.5864551771
Atomization enthalpy at 298.15 K (kcal/mol): -1837.255363195
Atomization free energy at 298.15 K (kcal/mol): -1686.0564421361