Molecule SMILES: O=C1CC2C3OCC3C12
Rotational constants A, B, C (GHz): 2.95299, 1.65692, 1.48972
Dipole moment mu (Debye): 2.8457
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 933.882
Zero-point vibrational energy (Hartree): 0.136647
Internal energy at 0 K (Hartree): -421.784734
Internal energy at 298.15 K (Hartree): -421.777768
Enthalpy at 298.15 K (Hartree): -421.776824
Free energy at 298.15 K (Hartree): -421.816541
Heat capacity at 298.15 K (cal/mol K): 27.486
Atomization energy at 0 K (kcal/mol): -1710.5820038921
Atomization energy at 298.15 K (kcal/mol): -1721.3205654091
Atomization enthalpy at 298.15 K (kcal/mol): -1730.803481417
Atomization free energy at 298.15 K (kcal/mol): -1594.401222578