Molecule SMILES: O=C1CC2C3C4OC13C24
Rotational constants A, B, C (GHz): 3.24913, 1.95579, 1.44539
Dipole moment mu (Debye): 4.1853
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 867.3354
Zero-point vibrational energy (Hartree): 0.113243
Internal energy at 0 K (Hartree): -420.526761
Internal energy at 298.15 K (Hartree): -420.520708
Enthalpy at 298.15 K (Hartree): -420.519764
Free energy at 298.15 K (Hartree): -420.557059
Heat capacity at 298.15 K (cal/mol K): 25.098
Atomization energy at 0 K (kcal/mol): -1549.0442445491
Atomization energy at 298.15 K (kcal/mol): -1558.578616295
Atomization enthalpy at 298.15 K (kcal/mol): -1566.875540293
Atomization free energy at 298.15 K (kcal/mol): -1445.2875139261