Molecule SMILES: CC1C=CCCC11CC1
Rotational constants A, B, C (GHz): 2.1523, 1.69903, 1.22465
Dipole moment mu (Debye): 0.1219
Isotropic polarizability alpha (Bohr^3): 90.54
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1152.5937
Zero-point vibrational energy (Hartree): 0.207455
Internal energy at 0 K (Hartree): -351.16668
Internal energy at 298.15 K (Hartree): -351.158095
Enthalpy at 298.15 K (Hartree): -351.157151
Free energy at 298.15 K (Hartree): -351.199309
Heat capacity at 298.15 K (cal/mol K): 34.791
Atomization energy at 0 K (kcal/mol): -2222.58040219
Atomization energy at 298.15 K (kcal/mol): -2237.6355981181
Atomization enthalpy at 298.15 K (kcal/mol): -2250.676490156
Atomization free energy at 298.15 K (kcal/mol): -2067.3145953021