Molecule SMILES: CC1=CC2CC3C(C2)C13
Rotational constants A, B, C (GHz): 2.92628, 1.64928, 1.46129
Dipole moment mu (Debye): 0.4076
Isotropic polarizability alpha (Bohr^3): 86.67
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1019.8312
Zero-point vibrational energy (Hartree): 0.186337
Internal energy at 0 K (Hartree): -349.984704
Internal energy at 298.15 K (Hartree): -349.977589
Enthalpy at 298.15 K (Hartree): -349.976644
Free energy at 298.15 K (Hartree): -350.015723
Heat capacity at 298.15 K (cal/mol K): 30.308
Atomization energy at 0 K (kcal/mol): -2108.7314443201
Atomization energy at 298.15 K (kcal/mol): -2122.9319729901
Atomization enthalpy at 298.15 K (kcal/mol): -2134.786245509
Atomization free energy at 298.15 K (kcal/mol): -1965.826309714