Molecule SMILES: COC1(C)COC1C
Rotational constants A, B, C (GHz): 2.83919, 1.7182, 1.50409
Dipole moment mu (Debye): 2.0936
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 981.987
Zero-point vibrational energy (Hartree): 0.174514
Internal energy at 0 K (Hartree): -386.117602
Internal energy at 298.15 K (Hartree): -386.108317
Enthalpy at 298.15 K (Hartree): -386.107373
Free energy at 298.15 K (Hartree): -386.151535
Heat capacity at 298.15 K (cal/mol K): 33.539
Atomization energy at 0 K (kcal/mol): -1822.622480824
Atomization energy at 298.15 K (kcal/mol): -1834.570879693
Atomization enthalpy at 298.15 K (kcal/mol): -1845.833411225
Atomization free energy at 298.15 K (kcal/mol): -1690.160978505