Molecule SMILES: COCC1(CC1)COC
Rotational constants A, B, C (GHz): 2.52944, 0.9239, 0.74474
Dipole moment mu (Debye): 1.3397
Isotropic polarizability alpha (Bohr^3): 84.26
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 1634.399
Zero-point vibrational energy (Hartree): 0.203285
Internal energy at 0 K (Hartree): -425.389336
Internal energy at 298.15 K (Hartree): -425.378529
Enthalpy at 298.15 K (Hartree): -425.377584
Free energy at 298.15 K (Hartree): -425.425962
Heat capacity at 298.15 K (cal/mol K): 38.155
Atomization energy at 0 K (kcal/mol): -2088.9473405681
Atomization energy at 298.15 K (kcal/mol): -2102.60695648
Atomization enthalpy at 298.15 K (kcal/mol): -2115.647221009
Atomization free energy at 298.15 K (kcal/mol): -1935.6776398091