Molecule SMILES: C1C2C3C4C5C4C(C13)C25
Rotational constants A, B, C (GHz): 3.5977, 2.03783, 2.02655
Dipole moment mu (Debye): 0.1133
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.094
HOMO-LUMO gap (Hartree): 0.3393
Electronic spatial extent r2 (Bohr^2): 803.5325
Zero-point vibrational energy (Hartree): 0.164481
Internal energy at 0 K (Hartree): -348.724071
Internal energy at 298.15 K (Hartree): -348.718835
Enthalpy at 298.15 K (Hartree): -348.717891
Free energy at 298.15 K (Hartree): -348.753199
Heat capacity at 298.15 K (cal/mol K): 24.705
Atomization energy at 0 K (kcal/mol): -1945.524511037
Atomization energy at 298.15 K (kcal/mol): -1959.1270236301
Atomization enthalpy at 298.15 K (kcal/mol): -1969.795931648
Atomization free energy at 298.15 K (kcal/mol): -1814.8037186841