Molecule SMILES: C1OC23COC2CCC13
Rotational constants A, B, C (GHz): 2.52113, 1.94789, 1.322
Dipole moment mu (Debye): 2.2789
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 992.7279
Zero-point vibrational energy (Hartree): 0.161375
Internal energy at 0 K (Hartree): -422.99839
Internal energy at 298.15 K (Hartree): -422.991162
Enthalpy at 298.15 K (Hartree): -422.990218
Free energy at 298.15 K (Hartree): -423.030318
Heat capacity at 298.15 K (cal/mol K): 28.504
Atomization energy at 0 K (kcal/mol): -1844.310446882
Atomization energy at 298.15 K (kcal/mol): -1856.661706529
Atomization enthalpy at 298.15 K (kcal/mol): -1867.3306145471
Atomization free energy at 298.15 K (kcal/mol): -1714.834632385