Molecule SMILES: CC(C)C1C(C)CC1C
Rotational constants A, B, C (GHz): 1.98867, 1.34592, 0.99006
Dipole moment mu (Debye): 0.0473
Isotropic polarizability alpha (Bohr^3): 95.42
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.345
Electronic spatial extent r2 (Bohr^2): 1399.9867
Zero-point vibrational energy (Hartree): 0.250908
Internal energy at 0 K (Hartree): -353.560198
Internal energy at 298.15 K (Hartree): -353.549199
Enthalpy at 298.15 K (Hartree): -353.548254
Free energy at 298.15 K (Hartree): -353.595433
Heat capacity at 298.15 K (cal/mol K): 41.904
Atomization energy at 0 K (kcal/mol): -2468.8312490241
Atomization energy at 298.15 K (kcal/mol): -2485.9258492021
Atomization enthalpy at 298.15 K (kcal/mol): -2501.338097751
Atomization free energy at 298.15 K (kcal/mol): -2288.4588070461