Molecule SMILES: C1CC23CCC2=CCC13
Rotational constants A, B, C (GHz): 2.53897, 1.91032, 1.33338
Dipole moment mu (Debye): 0.4838
Isotropic polarizability alpha (Bohr^3): 88.75
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1033.3694
Zero-point vibrational energy (Hartree): 0.18497
Internal energy at 0 K (Hartree): -349.929939
Internal energy at 298.15 K (Hartree): -349.922543
Enthalpy at 298.15 K (Hartree): -349.921599
Free energy at 298.15 K (Hartree): -349.961537
Heat capacity at 298.15 K (cal/mol K): 30.568
Atomization energy at 0 K (kcal/mol): -2074.365913935
Atomization energy at 298.15 K (kcal/mol): -2088.3901125761
Atomization enthalpy at 298.15 K (kcal/mol): -2100.245012604
Atomization free energy at 298.15 K (kcal/mol): -1931.8241070401