Molecule SMILES: COC12CC(CO1)C=C2
Rotational constants A, B, C (GHz): 3.25787, 1.50892, 1.38806
Dipole moment mu (Debye): 1.3419
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1015.3141
Zero-point vibrational energy (Hartree): 0.160324
Internal energy at 0 K (Hartree): -423.015605
Internal energy at 298.15 K (Hartree): -423.007941
Enthalpy at 298.15 K (Hartree): -423.006997
Free energy at 298.15 K (Hartree): -423.047625
Heat capacity at 298.15 K (cal/mol K): 30.515
Atomization energy at 0 K (kcal/mol): -1855.1130143171
Atomization energy at 298.15 K (kcal/mol): -1867.1906800401
Atomization enthalpy at 298.15 K (kcal/mol): -1877.859588058
Atomization free energy at 298.15 K (kcal/mol): -1725.694930648