Molecule SMILES: CC1(CC1)OCCO
Rotational constants A, B, C (GHz): 4.10977, 1.0985, 1.03827
Dipole moment mu (Debye): 2.2461
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3374
Electronic spatial extent r2 (Bohr^2): 1226.8586
Zero-point vibrational energy (Hartree): 0.175242
Internal energy at 0 K (Hartree): -386.116345
Internal energy at 298.15 K (Hartree): -386.107165
Enthalpy at 298.15 K (Hartree): -386.106221
Free energy at 298.15 K (Hartree): -386.150672
Heat capacity at 298.15 K (cal/mol K): 33.736
Atomization energy at 0 K (kcal/mol): -1821.8337020111
Atomization energy at 298.15 K (kcal/mol): -1833.8479893251
Atomization enthalpy at 298.15 K (kcal/mol): -1845.110520857
Atomization free energy at 298.15 K (kcal/mol): -1689.619438238