Molecule SMILES: CC1CC2C1CC=C2C
Rotational constants A, B, C (GHz): 2.97756, 1.29131, 1.01315
Dipole moment mu (Debye): 0.1526
Isotropic polarizability alpha (Bohr^3): 91.58
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1283.2011
Zero-point vibrational energy (Hartree): 0.206653
Internal energy at 0 K (Hartree): -351.174522
Internal energy at 298.15 K (Hartree): -351.165646
Enthalpy at 298.15 K (Hartree): -351.164702
Free energy at 298.15 K (Hartree): -351.207866
Heat capacity at 298.15 K (cal/mol K): 34.785
Atomization energy at 0 K (kcal/mol): -2227.5013277681
Atomization energy at 298.15 K (kcal/mol): -2242.3739185771
Atomization enthalpy at 298.15 K (kcal/mol): -2255.414810615
Atomization free energy at 298.15 K (kcal/mol): -2072.6841898151