Molecule SMILES: CC(C)C1C=CC2CC12
Rotational constants A, B, C (GHz): 2.9392, 1.28263, 0.99936
Dipole moment mu (Debye): 0.2016
Isotropic polarizability alpha (Bohr^3): 90.38
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1280.7549
Zero-point vibrational energy (Hartree): 0.20637
Internal energy at 0 K (Hartree): -351.15954
Internal energy at 298.15 K (Hartree): -351.150573
Enthalpy at 298.15 K (Hartree): -351.149629
Free energy at 298.15 K (Hartree): -351.193087
Heat capacity at 298.15 K (cal/mol K): 35.43
Atomization energy at 0 K (kcal/mol): -2218.09998793
Atomization energy at 298.15 K (kcal/mol): -2232.9154754201
Atomization enthalpy at 298.15 K (kcal/mol): -2245.956367458
Atomization free energy at 298.15 K (kcal/mol): -2063.410234304