Molecule SMILES: O=C1OC2C3C4C3C1C24
Rotational constants A, B, C (GHz): 3.94209, 1.76639, 1.56295
Dipole moment mu (Debye): 4.5771
Isotropic polarizability alpha (Bohr^3): 66.15
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 841.6763
Zero-point vibrational energy (Hartree): 0.115689
Internal energy at 0 K (Hartree): -420.61694
Internal energy at 298.15 K (Hartree): -420.611311
Enthalpy at 298.15 K (Hartree): -420.610367
Free energy at 298.15 K (Hartree): -420.646841
Heat capacity at 298.15 K (cal/mol K): 23.745
Atomization energy at 0 K (kcal/mol): -1605.6323786601
Atomization energy at 298.15 K (kcal/mol): -1615.432814222
Atomization enthalpy at 298.15 K (kcal/mol): -1623.72973822
Atomization free energy at 298.15 K (kcal/mol): -1501.626526964