Molecule SMILES: C1C2C1C13CCC1C2O3
Rotational constants A, B, C (GHz): 3.49816, 1.70385, 1.58263
Dipole moment mu (Debye): 1.5906
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0917
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 924.0734
Zero-point vibrational energy (Hartree): 0.161797
Internal energy at 0 K (Hartree): -385.801303
Internal energy at 298.15 K (Hartree): -385.794975
Enthalpy at 298.15 K (Hartree): -385.794031
Free energy at 298.15 K (Hartree): -385.831453
Heat capacity at 298.15 K (cal/mol K): 27.989
Atomization energy at 0 K (kcal/mol): -1857.3124333621
Atomization energy at 298.15 K (kcal/mol): -1870.2290786181
Atomization enthalpy at 298.15 K (kcal/mol): -1880.897986636
Atomization free energy at 298.15 K (kcal/mol): -1726.9769315351