Molecule SMILES: C1C2OC3OC2C=CC13
Rotational constants A, B, C (GHz): 2.84424, 2.28427, 1.95829
Dipole moment mu (Debye): 2.0602
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 790.8416
Zero-point vibrational energy (Hartree): 0.140437
Internal energy at 0 K (Hartree): -421.817272
Internal energy at 298.15 K (Hartree): -421.81176
Enthalpy at 298.15 K (Hartree): -421.810815
Free energy at 298.15 K (Hartree): -421.846747
Heat capacity at 298.15 K (cal/mol K): 24.755
Atomization energy at 0 K (kcal/mol): -1730.9998917341
Atomization energy at 298.15 K (kcal/mol): -1742.6508513371
Atomization enthalpy at 298.15 K (kcal/mol): -1752.133139836
Atomization free energy at 298.15 K (kcal/mol): -1613.355759432