Molecule SMILES: CCCC(C)(C)C
Rotational constants A, B, C (GHz): 4.0274, 1.38811, 1.37066
Dipole moment mu (Debye): 0.0484
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2997
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3758
Electronic spatial extent r2 (Bohr^2): 1075.9653
Zero-point vibrational energy (Hartree): 0.215798
Internal energy at 0 K (Hartree): -276.205821
Internal energy at 298.15 K (Hartree): -276.196156
Enthalpy at 298.15 K (Hartree): -276.195211
Free energy at 298.15 K (Hartree): -276.239455
Heat capacity at 298.15 K (cal/mol K): 35.867
Atomization energy at 0 K (kcal/mol): -2054.495213941
Atomization energy at 298.15 K (kcal/mol): -2068.871445131
Atomization enthalpy at 298.15 K (kcal/mol): -2081.912964678
Atomization free energy at 298.15 K (kcal/mol): -1904.743328636