Molecule SMILES: CC(C)C1CC(C)C1
Rotational constants A, B, C (GHz): 4.16799, 1.10256, 0.95413
Dipole moment mu (Debye): 0.0927
Isotropic polarizability alpha (Bohr^3): 85.9
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3636
Electronic spatial extent r2 (Bohr^2): 1344.717
Zero-point vibrational energy (Hartree): 0.222543
Internal energy at 0 K (Hartree): -314.278365
Internal energy at 298.15 K (Hartree): -314.268749
Enthalpy at 298.15 K (Hartree): -314.267805
Free energy at 298.15 K (Hartree): -314.312405
Heat capacity at 298.15 K (cal/mol K): 36.362
Atomization energy at 0 K (kcal/mol): -2196.169175889
Atomization energy at 298.15 K (kcal/mol): -2211.4653352731
Atomization enthalpy at 298.15 K (kcal/mol): -2225.099850825
Atomization free energy at 298.15 K (kcal/mol): -2037.5449408331