Molecule SMILES: CC(C)C(C)(C)C1CC1
Rotational constants A, B, C (GHz): 2.32616, 1.22902, 1.01589
Dipole moment mu (Debye): 0.0966
Isotropic polarizability alpha (Bohr^3): 95.02
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3471
Electronic spatial extent r2 (Bohr^2): 1379.4262
Zero-point vibrational energy (Hartree): 0.250384
Internal energy at 0 K (Hartree): -353.551924
Internal energy at 298.15 K (Hartree): -353.540887
Enthalpy at 298.15 K (Hartree): -353.539943
Free energy at 298.15 K (Hartree): -353.587253
Heat capacity at 298.15 K (cal/mol K): 42.987
Atomization energy at 0 K (kcal/mol): -2463.639239558
Atomization energy at 298.15 K (kcal/mol): -2480.7099943941
Atomization enthalpy at 298.15 K (kcal/mol): -2496.122870452
Atomization free energy at 298.15 K (kcal/mol): -2283.325783426