Molecule SMILES: OC12C3OC4C(CC14)C23
Rotational constants A, B, C (GHz): 2.70958, 2.20685, 1.69512
Dipole moment mu (Debye): 0.7259
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 841.8455
Zero-point vibrational energy (Hartree): 0.138689
Internal energy at 0 K (Hartree): -421.793555
Internal energy at 298.15 K (Hartree): -421.787451
Enthalpy at 298.15 K (Hartree): -421.786507
Free energy at 298.15 K (Hartree): -421.823591
Heat capacity at 298.15 K (cal/mol K): 26.523
Atomization energy at 0 K (kcal/mol): -1716.1172607811
Atomization energy at 298.15 K (kcal/mol): -1727.396735056
Atomization enthalpy at 298.15 K (kcal/mol): -1736.879651064
Atomization free energy at 298.15 K (kcal/mol): -1598.825161028