Molecule SMILES: CCC1C2OC3C2OC13
Rotational constants A, B, C (GHz): 3.44844, 1.38599, 1.23249
Dipole moment mu (Debye): 0.3802
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1078.5593
Zero-point vibrational energy (Hartree): 0.160351
Internal energy at 0 K (Hartree): -422.971705
Internal energy at 298.15 K (Hartree): -422.96439
Enthalpy at 298.15 K (Hartree): -422.963445
Free energy at 298.15 K (Hartree): -423.003684
Heat capacity at 298.15 K (cal/mol K): 29.229
Atomization energy at 0 K (kcal/mol): -1827.5653692171
Atomization energy at 298.15 K (kcal/mol): -1839.862035581
Atomization enthalpy at 298.15 K (kcal/mol): -1850.53031609
Atomization free energy at 298.15 K (kcal/mol): -1698.1215576791