Molecule SMILES: CCCC1C(C)CC1C
Rotational constants A, B, C (GHz): 2.39699, 0.95608, 0.81729
Dipole moment mu (Debye): 0.1367
Isotropic polarizability alpha (Bohr^3): 95.87
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3462
Electronic spatial extent r2 (Bohr^2): 1622.9412
Zero-point vibrational energy (Hartree): 0.25124
Internal energy at 0 K (Hartree): -353.561037
Internal energy at 298.15 K (Hartree): -353.550033
Enthalpy at 298.15 K (Hartree): -353.549089
Free energy at 298.15 K (Hartree): -353.597132
Heat capacity at 298.15 K (cal/mol K): 41.205
Atomization energy at 0 K (kcal/mol): -2469.357729075
Atomization energy at 298.15 K (kcal/mol): -2486.4491917081
Atomization enthalpy at 298.15 K (kcal/mol): -2501.862067766
Atomization free energy at 298.15 K (kcal/mol): -2289.524944837