Molecule SMILES: C1C2C3C4C=CCC13C24
Rotational constants A, B, C (GHz): 3.46254, 1.94293, 1.48421
Dipole moment mu (Debye): 0.2252
Isotropic polarizability alpha (Bohr^3): 83.76
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 912.9574
Zero-point vibrational energy (Hartree): 0.16255
Internal energy at 0 K (Hartree): -348.691023
Internal energy at 298.15 K (Hartree): -348.684894
Enthalpy at 298.15 K (Hartree): -348.68395
Free energy at 298.15 K (Hartree): -348.720988
Heat capacity at 298.15 K (cal/mol K): 27.072
Atomization energy at 0 K (kcal/mol): -1924.786593605
Atomization energy at 298.15 K (kcal/mol): -1937.8287406611
Atomization enthalpy at 298.15 K (kcal/mol): -1948.497648679
Atomization free energy at 298.15 K (kcal/mol): -1794.591026285