Molecule SMILES: CC1CC(C)C(C)C1
Rotational constants A, B, C (GHz): 3.06025, 1.51827, 1.16586
Dipole moment mu (Debye): 0.2039
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.2943
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3716
Electronic spatial extent r2 (Bohr^2): 1161.1607
Zero-point vibrational energy (Hartree): 0.224231
Internal energy at 0 K (Hartree): -314.301013
Internal energy at 298.15 K (Hartree): -314.291881
Enthalpy at 298.15 K (Hartree): -314.290936
Free energy at 298.15 K (Hartree): -314.334697
Heat capacity at 298.15 K (cal/mol K): 35.327
Atomization energy at 0 K (kcal/mol): -2210.380999721
Atomization energy at 298.15 K (kcal/mol): -2225.9808734611
Atomization enthalpy at 298.15 K (kcal/mol): -2239.614761504
Atomization free energy at 298.15 K (kcal/mol): -2051.533371461