Molecule SMILES: CCC12C3CC4C(C14)C23
Rotational constants A, B, C (GHz): 3.20488, 1.40763, 1.36567
Dipole moment mu (Debye): 0.139
Isotropic polarizability alpha (Bohr^3): 84.62
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1080.9799
Zero-point vibrational energy (Hartree): 0.184243
Internal energy at 0 K (Hartree): -349.920669
Internal energy at 298.15 K (Hartree): -349.913078
Enthalpy at 298.15 K (Hartree): -349.912134
Free energy at 298.15 K (Hartree): -349.952694
Heat capacity at 298.15 K (cal/mol K): 31.061
Atomization energy at 0 K (kcal/mol): -2068.548905505
Atomization energy at 298.15 K (kcal/mol): -2082.4507398911
Atomization enthalpy at 298.15 K (kcal/mol): -2094.305639919
Atomization free energy at 298.15 K (kcal/mol): -1926.2750449531