Molecule SMILES: CC1CC=CC2CC1C2
Rotational constants A, B, C (GHz): 2.27228, 1.77392, 1.35457
Dipole moment mu (Debye): 0.3362
Isotropic polarizability alpha (Bohr^3): 89.31
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1086.8759
Zero-point vibrational energy (Hartree): 0.209002
Internal energy at 0 K (Hartree): -351.154708
Internal energy at 298.15 K (Hartree): -351.146689
Enthalpy at 298.15 K (Hartree): -351.145745
Free energy at 298.15 K (Hartree): -351.186723
Heat capacity at 298.15 K (cal/mol K): 33.204
Atomization energy at 0 K (kcal/mol): -2215.0678644421
Atomization energy at 298.15 K (kcal/mol): -2230.4782304641
Atomization enthalpy at 298.15 K (kcal/mol): -2243.519122502
Atomization free energy at 298.15 K (kcal/mol): -2059.416767028