Molecule SMILES: CC1C2C=CC3CC2C13
Rotational constants A, B, C (GHz): 2.80721, 1.8033, 1.60816
Dipole moment mu (Debye): 0.2513
Isotropic polarizability alpha (Bohr^3): 86.03
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 965.5886
Zero-point vibrational energy (Hartree): 0.185476
Internal energy at 0 K (Hartree): -349.929367
Internal energy at 298.15 K (Hartree): -349.922304
Enthalpy at 298.15 K (Hartree): -349.92136
Free energy at 298.15 K (Hartree): -349.960239
Heat capacity at 298.15 K (cal/mol K): 30.303
Atomization energy at 0 K (kcal/mol): -2074.0069787871
Atomization energy at 298.15 K (kcal/mol): -2088.2401379251
Atomization enthalpy at 298.15 K (kcal/mol): -2100.095037953
Atomization free energy at 298.15 K (kcal/mol): -1931.0096003581