Molecule SMILES: COC12COC1C1CC21
Rotational constants A, B, C (GHz): 2.63512, 1.69116, 1.33678
Dipole moment mu (Debye): 2.2447
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1023.0661
Zero-point vibrational energy (Hartree): 0.159004
Internal energy at 0 K (Hartree): -422.946043
Internal energy at 298.15 K (Hartree): -422.938143
Enthalpy at 298.15 K (Hartree): -422.937198
Free energy at 298.15 K (Hartree): -422.978337
Heat capacity at 298.15 K (cal/mol K): 30.91
Atomization energy at 0 K (kcal/mol): -1811.462233259
Atomization energy at 298.15 K (kcal/mol): -1823.391806858
Atomization enthalpy at 298.15 K (kcal/mol): -1834.060087367
Atomization free energy at 298.15 K (kcal/mol): -1682.2160870561