Molecule SMILES: C1C2C3C4C3C2C14
Rotational constants A, B, C (GHz): 5.27861, 3.63731, 3.41629
Dipole moment mu (Debye): 0.0882
Isotropic polarizability alpha (Bohr^3): 62.63
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.1026
HOMO-LUMO gap (Hartree): 0.34
Electronic spatial extent r2 (Bohr^2): 511.9247
Zero-point vibrational energy (Hartree): 0.127818
Internal energy at 0 K (Hartree): -271.304881
Internal energy at 298.15 K (Hartree): -271.300339
Enthalpy at 298.15 K (Hartree): -271.299395
Free energy at 298.15 K (Hartree): -271.332712
Heat capacity at 298.15 K (cal/mol K): 19.807
Atomization energy at 0 K (kcal/mol): -1490.517735137
Atomization energy at 298.15 K (kcal/mol): -1501.000272982
Atomization enthalpy at 298.15 K (kcal/mol): -1509.298451998
Atomization free energy at 298.15 K (kcal/mol): -1390.608262193