Molecule SMILES: OC1C2C3COCC2C13
Rotational constants A, B, C (GHz): 3.9695, 1.35354, 1.17913
Dipole moment mu (Debye): 2.2932
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 1065.4504
Zero-point vibrational energy (Hartree): 0.161735
Internal energy at 0 K (Hartree): -422.973935
Internal energy at 298.15 K (Hartree): -422.966806
Enthalpy at 298.15 K (Hartree): -422.965862
Free energy at 298.15 K (Hartree): -423.005153
Heat capacity at 298.15 K (cal/mol K): 29.096
Atomization energy at 0 K (kcal/mol): -1828.964714287
Atomization energy at 298.15 K (kcal/mol): -1841.378097325
Atomization enthalpy at 298.15 K (kcal/mol): -1852.047005343
Atomization free energy at 298.15 K (kcal/mol): -1699.0433684