Molecule SMILES: OC1C2C3C4CCC13C24
Rotational constants A, B, C (GHz): 3.595, 1.58506, 1.34954
Dipole moment mu (Debye): 1.5725
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 986.309
Zero-point vibrational energy (Hartree): 0.161629
Internal energy at 0 K (Hartree): -385.808032
Internal energy at 298.15 K (Hartree): -385.801281
Enthalpy at 298.15 K (Hartree): -385.800337
Free energy at 298.15 K (Hartree): -385.838769
Heat capacity at 298.15 K (cal/mol K): 28.562
Atomization energy at 0 K (kcal/mol): -1861.5349414231
Atomization energy at 298.15 K (kcal/mol): -1874.186150372
Atomization enthalpy at 298.15 K (kcal/mol): -1884.85505839
Atomization free energy at 298.15 K (kcal/mol): -1731.567787379