Molecule SMILES: C1C2CC11OCCC1O2
Rotational constants A, B, C (GHz): 3.17505, 1.77484, 1.45029
Dipole moment mu (Debye): 0.5411
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 944.4489
Zero-point vibrational energy (Hartree): 0.162403
Internal energy at 0 K (Hartree): -422.995925
Internal energy at 298.15 K (Hartree): -422.989289
Enthalpy at 298.15 K (Hartree): -422.988344
Free energy at 298.15 K (Hartree): -423.026843
Heat capacity at 298.15 K (cal/mol K): 27.873
Atomization energy at 0 K (kcal/mol): -1842.7636371971
Atomization energy at 298.15 K (kcal/mol): -1855.486382172
Atomization enthalpy at 298.15 K (kcal/mol): -1866.154662681
Atomization free energy at 298.15 K (kcal/mol): -1712.65403861