Molecule SMILES: OC1C2CC(O)CC1O2
Rotational constants A, B, C (GHz): 2.30523, 1.79421, 1.54387
Dipole moment mu (Debye): 2.7043
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0559
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 961.8613
Zero-point vibrational energy (Hartree): 0.161821
Internal energy at 0 K (Hartree): -460.152066
Internal energy at 298.15 K (Hartree): -460.144699
Enthalpy at 298.15 K (Hartree): -460.143755
Free energy at 298.15 K (Hartree): -460.183442
Heat capacity at 298.15 K (cal/mol K): 30.435
Atomization energy at 0 K (kcal/mol): -1804.0676672031
Atomization energy at 298.15 K (kcal/mol): -1816.3310755901
Atomization enthalpy at 298.15 K (kcal/mol): -1826.999983608
Atomization free energy at 298.15 K (kcal/mol): -1673.9894440661