Molecule SMILES: CCC1OC2C3OC3C12
Rotational constants A, B, C (GHz): 3.34055, 1.33748, 1.22548
Dipole moment mu (Debye): 2.6274
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1102.4825
Zero-point vibrational energy (Hartree): 0.158853
Internal energy at 0 K (Hartree): -422.952857
Internal energy at 298.15 K (Hartree): -422.945013
Enthalpy at 298.15 K (Hartree): -422.944068
Free energy at 298.15 K (Hartree): -422.985319
Heat capacity at 298.15 K (cal/mol K): 30.532
Atomization energy at 0 K (kcal/mol): -1815.7380795851
Atomization energy at 298.15 K (kcal/mol): -1827.7027936881
Atomization enthalpy at 298.15 K (kcal/mol): -1838.371074197
Atomization free energy at 298.15 K (kcal/mol): -1686.597354894