Molecule SMILES: CC(C)(C)C1CC1(C)C
Rotational constants A, B, C (GHz): 2.40482, 1.08573, 1.0431
Dipole moment mu (Debye): 0.0621
Isotropic polarizability alpha (Bohr^3): 96.33
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 1424.3446
Zero-point vibrational energy (Hartree): 0.24926
Internal energy at 0 K (Hartree): -353.559116
Internal energy at 298.15 K (Hartree): -353.547759
Enthalpy at 298.15 K (Hartree): -353.546814
Free energy at 298.15 K (Hartree): -353.59483
Heat capacity at 298.15 K (cal/mol K): 43.961
Atomization energy at 0 K (kcal/mol): -2468.1522842861
Atomization energy at 298.15 K (kcal/mol): -2485.0222362421
Atomization enthalpy at 298.15 K (kcal/mol): -2500.434484791
Atomization free energy at 298.15 K (kcal/mol): -2288.0804191191