Molecule SMILES: CC(C)C1(CCC1)C
Rotational constants A, B, C (GHz): 3.04028, 1.49462, 1.38352
Dipole moment mu (Debye): 0.0444
Isotropic polarizability alpha (Bohr^3): 84.42
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3521
Electronic spatial extent r2 (Bohr^2): 1091.9082
Zero-point vibrational energy (Hartree): 0.222774
Internal energy at 0 K (Hartree): -314.27356
Internal energy at 298.15 K (Hartree): -314.264131
Enthalpy at 298.15 K (Hartree): -314.263187
Free energy at 298.15 K (Hartree): -314.306803
Heat capacity at 298.15 K (cal/mol K): 36.554
Atomization energy at 0 K (kcal/mol): -2193.153995144
Atomization energy at 298.15 K (kcal/mol): -2208.5674987111
Atomization enthalpy at 298.15 K (kcal/mol): -2222.202014263
Atomization free energy at 298.15 K (kcal/mol): -2034.029635415