Molecule SMILES: C1C2C3C4C=CC13C24
Rotational constants A, B, C (GHz): 4.77013, 2.58406, 2.11645
Dipole moment mu (Debye): 0.1029
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 679.6361
Zero-point vibrational energy (Hartree): 0.132659
Internal energy at 0 K (Hartree): -309.356927
Internal energy at 298.15 K (Hartree): -309.351724
Enthalpy at 298.15 K (Hartree): -309.35078
Free energy at 298.15 K (Hartree): -309.385681
Heat capacity at 298.15 K (cal/mol K): 23.002
Atomization energy at 0 K (kcal/mol): -1619.329017603
Atomization energy at 298.15 K (kcal/mol): -1630.285952252
Atomization enthalpy at 298.15 K (kcal/mol): -1639.176499764
Atomization free energy at 298.15 K (kcal/mol): -1510.871617061