Molecule SMILES: C1CC2(CC2)CC=C1
Rotational constants A, B, C (GHz): 3.62763, 1.84259, 1.47613
Dipole moment mu (Debye): 0.1188
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 929.2897
Zero-point vibrational energy (Hartree): 0.179409
Internal energy at 0 K (Hartree): -311.87799
Internal energy at 298.15 K (Hartree): -311.870814
Enthalpy at 298.15 K (Hartree): -311.869869
Free energy at 298.15 K (Hartree): -311.909019
Heat capacity at 298.15 K (cal/mol K): 29.187
Atomization energy at 0 K (kcal/mol): -1945.615499842
Atomization energy at 298.15 K (kcal/mol): -1958.8885702101
Atomization enthalpy at 298.15 K (kcal/mol): -1970.150474233
Atomization free energy at 298.15 K (kcal/mol): -1811.843758731