Molecule SMILES: COC1CC2COC1O2
Rotational constants A, B, C (GHz): 3.08149, 1.48281, 1.34418
Dipole moment mu (Debye): 0.9402
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1032.0779
Zero-point vibrational energy (Hartree): 0.161063
Internal energy at 0 K (Hartree): -460.154714
Internal energy at 298.15 K (Hartree): -460.14703
Enthalpy at 298.15 K (Hartree): -460.146086
Free energy at 298.15 K (Hartree): -460.187187
Heat capacity at 298.15 K (cal/mol K): 29.487
Atomization energy at 0 K (kcal/mol): -1805.7293110351
Atomization energy at 298.15 K (kcal/mol): -1817.7937990691
Atomization enthalpy at 298.15 K (kcal/mol): -1828.462707087
Atomization free energy at 298.15 K (kcal/mol): -1676.3394652711