Molecule SMILES: CC1=C(C(CC1)(C)C)C
Rotational constants A, B, C (GHz): 2.21705, 1.4211, 1.09167
Dipole moment mu (Debye): 0.1826
Isotropic polarizability alpha (Bohr^3): 95.89
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1295.2734
Zero-point vibrational energy (Hartree): 0.227355
Internal energy at 0 K (Hartree): -352.395868
Internal energy at 298.15 K (Hartree): -352.385275
Enthalpy at 298.15 K (Hartree): -352.384331
Free energy at 298.15 K (Hartree): -352.430563
Heat capacity at 298.15 K (cal/mol K): 40.455
Atomization energy at 0 K (kcal/mol): -2366.0553149681
Atomization energy at 298.15 K (kcal/mol): -2381.6275783121
Atomization enthalpy at 298.15 K (kcal/mol): -2395.85446236
Atomization free energy at 298.15 K (kcal/mol): -2198.7149799021