Molecule SMILES: CCC(C)(C)C
Rotational constants A, B, C (GHz): 4.2679, 2.47516, 2.46634
Dipole moment mu (Debye): 0.0414
Isotropic polarizability alpha (Bohr^3): 66.63
HOMO energy (Hartree): -0.3031
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.378
Electronic spatial extent r2 (Bohr^2): 704.4105
Zero-point vibrational energy (Hartree): 0.187572
Internal energy at 0 K (Hartree): -236.917458
Internal energy at 298.15 K (Hartree): -236.909222
Enthalpy at 298.15 K (Hartree): -236.908277
Free energy at 298.15 K (Hartree): -236.948672
Heat capacity at 298.15 K (cal/mol K): 30.906
Atomization energy at 0 K (kcal/mol): -1777.735507036
Atomization energy at 298.15 K (kcal/mol): -1790.342162846
Atomization enthalpy at 298.15 K (kcal/mol): -1801.605321887
Atomization free energy at 298.15 K (kcal/mol): -1648.963130128