Molecule SMILES: CCC12C3C4C(C13)C24C
Rotational constants A, B, C (GHz): 2.93913, 1.46191, 1.16075
Dipole moment mu (Debye): 0.3877
Isotropic polarizability alpha (Bohr^3): 85.84
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1156.0735
Zero-point vibrational energy (Hartree): 0.181192
Internal energy at 0 K (Hartree): -349.856421
Internal energy at 298.15 K (Hartree): -349.847786
Enthalpy at 298.15 K (Hartree): -349.846842
Free energy at 298.15 K (Hartree): -349.889444
Heat capacity at 298.15 K (cal/mol K): 33.774
Atomization energy at 0 K (kcal/mol): -2028.2327072731
Atomization energy at 298.15 K (kcal/mol): -2041.4794222631
Atomization enthalpy at 298.15 K (kcal/mol): -2053.334322291
Atomization free energy at 298.15 K (kcal/mol): -1886.5851007031