Molecule SMILES: CC1CC2(CCO2)CO1
Rotational constants A, B, C (GHz): 3.12704, 1.29222, 1.16646
Dipole moment mu (Debye): 2.6049
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1164.3448
Zero-point vibrational energy (Hartree): 0.182812
Internal energy at 0 K (Hartree): -424.220456
Internal energy at 298.15 K (Hartree): -424.211728
Enthalpy at 298.15 K (Hartree): -424.210783
Free energy at 298.15 K (Hartree): -424.254669
Heat capacity at 298.15 K (cal/mol K): 32.752
Atomization energy at 0 K (kcal/mol): -1983.3162405621
Atomization energy at 298.15 K (kcal/mol): -1996.5033421971
Atomization enthalpy at 298.15 K (kcal/mol): -2008.357614716
Atomization free energy at 298.15 K (kcal/mol): -1841.9033223581