Molecule SMILES: C1OC23COC4C2C1C34
Rotational constants A, B, C (GHz): 3.78979, 1.90252, 1.5236
Dipole moment mu (Debye): 1.8082
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0935
HOMO-LUMO gap (Hartree): 0.332
Electronic spatial extent r2 (Bohr^2): 861.9925
Zero-point vibrational energy (Hartree): 0.139092
Internal energy at 0 K (Hartree): -421.768525
Internal energy at 298.15 K (Hartree): -421.762723
Enthalpy at 298.15 K (Hartree): -421.761779
Free energy at 298.15 K (Hartree): -421.798357
Heat capacity at 298.15 K (cal/mol K): 25.064
Atomization energy at 0 K (kcal/mol): -1700.4107105111
Atomization energy at 298.15 K (kcal/mol): -1711.879692504
Atomization enthalpy at 298.15 K (kcal/mol): -1721.362608512
Atomization free energy at 298.15 K (kcal/mol): -1582.9905989221