Molecule SMILES: CC1(C(C1(C)C)(C)C)C
Rotational constants A, B, C (GHz): 1.53197, 1.53059, 1.47566
Dipole moment mu (Debye): 0.0008
Isotropic polarizability alpha (Bohr^3): 96.53
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1268.8744
Zero-point vibrational energy (Hartree): 0.2479
Internal energy at 0 K (Hartree): -353.559996
Internal energy at 298.15 K (Hartree): -353.547793
Enthalpy at 298.15 K (Hartree): -353.546849
Free energy at 298.15 K (Hartree): -353.596303
Heat capacity at 298.15 K (cal/mol K): 45.568
Atomization energy at 0 K (kcal/mol): -2468.7044922061
Atomization energy at 298.15 K (kcal/mol): -2485.0435715481
Atomization enthalpy at 298.15 K (kcal/mol): -2500.456447606
Atomization free energy at 298.15 K (kcal/mol): -2289.004739876