Molecule SMILES: O=C1CC2C3C4CC13C24
Rotational constants A, B, C (GHz): 3.23874, 1.89075, 1.41276
Dipole moment mu (Debye): 3.103
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 913.0474
Zero-point vibrational energy (Hartree): 0.137985
Internal energy at 0 K (Hartree): -384.625556
Internal energy at 298.15 K (Hartree): -384.619347
Enthalpy at 298.15 K (Hartree): -384.618403
Free energy at 298.15 K (Hartree): -384.655953
Heat capacity at 298.15 K (cal/mol K): 26.091
Atomization energy at 0 K (kcal/mol): -1747.3722290531
Atomization energy at 298.15 K (kcal/mol): -1758.5864423921
Atomization enthalpy at 298.15 K (kcal/mol): -1768.0693584
Atomization free energy at 298.15 K (kcal/mol): -1630.562683721