Molecule SMILES: C1C2C3C=C4CCC13C24
Rotational constants A, B, C (GHz): 3.29756, 2.05435, 1.70158
Dipole moment mu (Debye): 1.2488
Isotropic polarizability alpha (Bohr^3): 84.29
HOMO energy (Hartree): -0.191
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.1564
Electronic spatial extent r2 (Bohr^2): 863.4367
Zero-point vibrational energy (Hartree): 0.162095
Internal energy at 0 K (Hartree): -348.628061
Internal energy at 298.15 K (Hartree): -348.621953
Enthalpy at 298.15 K (Hartree): -348.621009
Free energy at 298.15 K (Hartree): -348.657896
Heat capacity at 298.15 K (cal/mol K): 27.301
Atomization energy at 0 K (kcal/mol): -1885.277371947
Atomization energy at 298.15 K (kcal/mol): -1898.3326966921
Atomization enthalpy at 298.15 K (kcal/mol): -1909.00160471
Atomization free energy at 298.15 K (kcal/mol): -1755.0002284571