Molecule SMILES: OC12C3C4OC1C4C23O
Rotational constants A, B, C (GHz): 2.78724, 1.94227, 1.46991
Dipole moment mu (Debye): 1.8483
Isotropic polarizability alpha (Bohr^3): 63.38
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 881.114
Zero-point vibrational energy (Hartree): 0.111857
Internal energy at 0 K (Hartree): -457.655878
Internal energy at 298.15 K (Hartree): -457.649003
Enthalpy at 298.15 K (Hartree): -457.648059
Free energy at 298.15 K (Hartree): -457.686682
Heat capacity at 298.15 K (cal/mol K): 28.178
Atomization energy at 0 K (kcal/mol): -1493.3904713391
Atomization energy at 298.15 K (kcal/mol): -1502.408403178
Atomization enthalpy at 298.15 K (kcal/mol): -1510.705327176
Atomization free energy at 298.15 K (kcal/mol): -1389.6952365981