Molecule SMILES: C1OC23CCC4C(C24)C13
Rotational constants A, B, C (GHz): 3.2197, 1.894, 1.52031
Dipole moment mu (Debye): 1.6203
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 915.4291
Zero-point vibrational energy (Hartree): 0.16244
Internal energy at 0 K (Hartree): -385.84284
Internal energy at 298.15 K (Hartree): -385.836417
Enthalpy at 298.15 K (Hartree): -385.835473
Free energy at 298.15 K (Hartree): -385.873216
Heat capacity at 298.15 K (cal/mol K): 27.527
Atomization energy at 0 K (kcal/mol): -1883.3772746951
Atomization energy at 298.15 K (kcal/mol): -1896.2343065961
Atomization enthalpy at 298.15 K (kcal/mol): -1906.903214614
Atomization free energy at 298.15 K (kcal/mol): -1753.183589902