Molecule SMILES: C1CC23OC4CC2OC134
Rotational constants A, B, C (GHz): 3.16104, 2.11583, 1.77263
Dipole moment mu (Debye): 0.2254
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 824.7717
Zero-point vibrational energy (Hartree): 0.137495
Internal energy at 0 K (Hartree): -421.717334
Internal energy at 298.15 K (Hartree): -421.711218
Enthalpy at 298.15 K (Hartree): -421.710273
Free energy at 298.15 K (Hartree): -421.747345
Heat capacity at 298.15 K (cal/mol K): 26.372
Atomization energy at 0 K (kcal/mol): -1668.2878972921
Atomization energy at 298.15 K (kcal/mol): -1679.559841459
Atomization enthalpy at 298.15 K (kcal/mol): -1689.042129958
Atomization free energy at 298.15 K (kcal/mol): -1550.980109814