Molecule SMILES: CC12OC3C4C3C1OC24
Rotational constants A, B, C (GHz): 2.86361, 2.30338, 1.71501
Dipole moment mu (Debye): 0.9158
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3363
Electronic spatial extent r2 (Bohr^2): 830.6635
Zero-point vibrational energy (Hartree): 0.137993
Internal energy at 0 K (Hartree): -421.795906
Internal energy at 298.15 K (Hartree): -421.789754
Enthalpy at 298.15 K (Hartree): -421.78881
Free energy at 298.15 K (Hartree): -421.826014
Heat capacity at 298.15 K (cal/mol K): 26.385
Atomization energy at 0 K (kcal/mol): -1717.5925344401
Atomization energy at 298.15 K (kcal/mol): -1728.8418882831
Atomization enthalpy at 298.15 K (kcal/mol): -1738.324804291
Atomization free energy at 298.15 K (kcal/mol): -1600.3456153351