Molecule SMILES: CC1=CCOCC1(C)C
Rotational constants A, B, C (GHz): 2.13557, 1.6299, 1.18445
Dipole moment mu (Debye): 1.337
Isotropic polarizability alpha (Bohr^3): 87.75
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1181.6602
Zero-point vibrational energy (Hartree): 0.205304
Internal energy at 0 K (Hartree): -388.309316
Internal energy at 298.15 K (Hartree): -388.299795
Enthalpy at 298.15 K (Hartree): -388.29885
Free energy at 298.15 K (Hartree): -388.342699
Heat capacity at 298.15 K (cal/mol K): 37.244
Atomization energy at 0 K (kcal/mol): -2175.4099231511
Atomization energy at 298.15 K (kcal/mol): -2189.8771431461
Atomization enthalpy at 298.15 K (kcal/mol): -2202.917407675
Atomization free energy at 298.15 K (kcal/mol): -2020.361234377