Molecule SMILES: C1CC2C3COC2C1O3
Rotational constants A, B, C (GHz): 3.29724, 1.72978, 1.72216
Dipole moment mu (Debye): 1.7795
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 894.9241
Zero-point vibrational energy (Hartree): 0.163734
Internal energy at 0 K (Hartree): -423.037852
Internal energy at 298.15 K (Hartree): -423.031614
Enthalpy at 298.15 K (Hartree): -423.03067
Free energy at 298.15 K (Hartree): -423.068117
Heat capacity at 298.15 K (cal/mol K): 26.684
Atomization energy at 0 K (kcal/mol): -1869.0732070401
Atomization energy at 298.15 K (kcal/mol): -1882.0457005971
Atomization enthalpy at 298.15 K (kcal/mol): -1892.714608615
Atomization free energy at 298.15 K (kcal/mol): -1738.553845076