Molecule SMILES: CC(C)C1(C)C(C)C1C
Rotational constants A, B, C (GHz): 1.84781, 1.28819, 1.17735
Dipole moment mu (Debye): 0.1424
Isotropic polarizability alpha (Bohr^3): 95.83
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 1357.4666
Zero-point vibrational energy (Hartree): 0.249472
Internal energy at 0 K (Hartree): -353.560622
Internal energy at 298.15 K (Hartree): -353.548883
Enthalpy at 298.15 K (Hartree): -353.547939
Free energy at 298.15 K (Hartree): -353.596602
Heat capacity at 298.15 K (cal/mol K): 43.962
Atomization energy at 0 K (kcal/mol): -2469.0973128401
Atomization energy at 298.15 K (kcal/mol): -2485.7275563581
Atomization enthalpy at 298.15 K (kcal/mol): -2501.140432416
Atomization free energy at 298.15 K (kcal/mol): -2289.1923650671