Molecule SMILES: C1C2C3C1C21CC=CC31
Rotational constants A, B, C (GHz): 3.77611, 1.69867, 1.45039
Dipole moment mu (Debye): 0.2932
Isotropic polarizability alpha (Bohr^3): 84.52
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 944.7652
Zero-point vibrational energy (Hartree): 0.16166
Internal energy at 0 K (Hartree): -348.66415
Internal energy at 298.15 K (Hartree): -348.657855
Enthalpy at 298.15 K (Hartree): -348.656911
Free energy at 298.15 K (Hartree): -348.694346
Heat capacity at 298.15 K (cal/mol K): 27.406
Atomization energy at 0 K (kcal/mol): -1907.923544248
Atomization energy at 298.15 K (kcal/mol): -1920.8615248101
Atomization enthalpy at 298.15 K (kcal/mol): -1931.530432828
Atomization free energy at 298.15 K (kcal/mol): -1777.8729315071