Molecule SMILES: CC1(CC2CO2)CO1
Rotational constants A, B, C (GHz): 4.5214, 1.22388, 1.09529
Dipole moment mu (Debye): 2.3871
Isotropic polarizability alpha (Bohr^3): 67.5
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3418
Electronic spatial extent r2 (Bohr^2): 1108.7717
Zero-point vibrational energy (Hartree): 0.151935
Internal energy at 0 K (Hartree): -384.898236
Internal energy at 298.15 K (Hartree): -384.889889
Enthalpy at 298.15 K (Hartree): -384.888945
Free energy at 298.15 K (Hartree): -384.931606
Heat capacity at 298.15 K (cal/mol K): 30.34
Atomization energy at 0 K (kcal/mol): -1685.3109614441
Atomization energy at 298.15 K (kcal/mol): -1696.070858267
Atomization enthalpy at 298.15 K (kcal/mol): -1706.147397789
Atomization free energy at 298.15 K (kcal/mol): -1565.86713333