Molecule SMILES: CCOc1c(cco1)C
Rotational constants A, B, C (GHz): 3.02892, 1.11525, 0.84641
Dipole moment mu (Debye): 1.0819
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.1968
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1394.796
Zero-point vibrational energy (Hartree): 0.158005
Internal energy at 0 K (Hartree): -423.056762
Internal energy at 298.15 K (Hartree): -423.04732
Enthalpy at 298.15 K (Hartree): -423.046376
Free energy at 298.15 K (Hartree): -423.092207
Heat capacity at 298.15 K (cal/mol K): 33.645
Atomization energy at 0 K (kcal/mol): -1880.9394022301
Atomization energy at 298.15 K (kcal/mol): -1891.901356951
Atomization enthalpy at 298.15 K (kcal/mol): -1902.570264969
Atomization free energy at 298.15 K (kcal/mol): -1753.670536886