Molecule SMILES: CC1C2C=CC1C1CC21
Rotational constants A, B, C (GHz): 2.79153, 1.75067, 1.55871
Dipole moment mu (Debye): 0.221
Isotropic polarizability alpha (Bohr^3): 84.89
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 982.3309
Zero-point vibrational energy (Hartree): 0.185865
Internal energy at 0 K (Hartree): -349.940666
Internal energy at 298.15 K (Hartree): -349.933621
Enthalpy at 298.15 K (Hartree): -349.932676
Free energy at 298.15 K (Hartree): -349.971421
Heat capacity at 298.15 K (cal/mol K): 30.595
Atomization energy at 0 K (kcal/mol): -2081.0972029781
Atomization energy at 298.15 K (kcal/mol): -2095.3416572781
Atomization enthalpy at 298.15 K (kcal/mol): -2107.195929797
Atomization free energy at 298.15 K (kcal/mol): -1938.0264059961