Molecule SMILES: CCC1(C)CCC(C)C1
Rotational constants A, B, C (GHz): 3.00111, 0.95727, 0.92316
Dipole moment mu (Debye): 0.0472
Isotropic polarizability alpha (Bohr^3): 95.56
HOMO energy (Hartree): -0.2921
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3696
Electronic spatial extent r2 (Bohr^2): 1512.2713
Zero-point vibrational energy (Hartree): 0.252335
Internal energy at 0 K (Hartree): -353.589321
Internal energy at 298.15 K (Hartree): -353.578881
Enthalpy at 298.15 K (Hartree): -353.577937
Free energy at 298.15 K (Hartree): -353.624454
Heat capacity at 298.15 K (cal/mol K): 40.596
Atomization energy at 0 K (kcal/mol): -2487.106193631
Atomization energy at 298.15 K (kcal/mol): -2504.5515713401
Atomization enthalpy at 298.15 K (kcal/mol): -2519.964447398
Atomization free energy at 298.15 K (kcal/mol): -2306.6697457351