Molecule SMILES: CC12C3CC1OCC2O3
Rotational constants A, B, C (GHz): 2.21373, 1.90088, 1.84165
Dipole moment mu (Debye): 2.0911
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 928.1126
Zero-point vibrational energy (Hartree): 0.160363
Internal energy at 0 K (Hartree): -423.003871
Internal energy at 298.15 K (Hartree): -422.996424
Enthalpy at 298.15 K (Hartree): -422.995479
Free energy at 298.15 K (Hartree): -423.035603
Heat capacity at 298.15 K (cal/mol K): 29.467
Atomization energy at 0 K (kcal/mol): -1847.7498237111
Atomization energy at 298.15 K (kcal/mol): -1859.9636588871
Atomization enthalpy at 298.15 K (kcal/mol): -1870.631939396
Atomization free energy at 298.15 K (kcal/mol): -1718.15101745