Molecule SMILES: COC1CC(C)CO1
Rotational constants A, B, C (GHz): 4.44951, 1.29264, 1.17551
Dipole moment mu (Debye): 0.7352
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3427
Electronic spatial extent r2 (Bohr^2): 1115.3011
Zero-point vibrational energy (Hartree): 0.177351
Internal energy at 0 K (Hartree): -386.150807
Internal energy at 298.15 K (Hartree): -386.142255
Enthalpy at 298.15 K (Hartree): -386.141311
Free energy at 298.15 K (Hartree): -386.184267
Heat capacity at 298.15 K (cal/mol K): 31.227
Atomization energy at 0 K (kcal/mol): -1843.458917169
Atomization energy at 298.15 K (kcal/mol): -1855.8672801351
Atomization enthalpy at 298.15 K (kcal/mol): -1867.129811667
Atomization free energy at 298.15 K (kcal/mol): -1710.700603093