Molecule SMILES: C1C2C1C13CC21CC=C3
Rotational constants A, B, C (GHz): 3.618, 1.62696, 1.54168
Dipole moment mu (Debye): 0.3586
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.1905
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 943.7134
Zero-point vibrational energy (Hartree): 0.161333
Internal energy at 0 K (Hartree): -348.68086
Internal energy at 298.15 K (Hartree): -348.674197
Enthalpy at 298.15 K (Hartree): -348.673253
Free energy at 298.15 K (Hartree): -348.711269
Heat capacity at 298.15 K (cal/mol K): 28.947
Atomization energy at 0 K (kcal/mol): -1918.409219638
Atomization energy at 298.15 K (kcal/mol): -1931.1162768881
Atomization enthalpy at 298.15 K (kcal/mol): -1941.785184906
Atomization free energy at 298.15 K (kcal/mol): -1788.4922663141