Molecule SMILES: CCCC(C)C
Rotational constants A, B, C (GHz): 6.59674, 1.69478, 1.45846
Dipole moment mu (Debye): 0.0898
Isotropic polarizability alpha (Bohr^3): 67.45
HOMO energy (Hartree): -0.3042
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3901
Electronic spatial extent r2 (Bohr^2): 906.7075
Zero-point vibrational energy (Hartree): 0.188151
Internal energy at 0 K (Hartree): -236.917664
Internal energy at 298.15 K (Hartree): -236.909314
Enthalpy at 298.15 K (Hartree): -236.90837
Free energy at 298.15 K (Hartree): -236.949789
Heat capacity at 298.15 K (cal/mol K): 29.991
Atomization energy at 0 K (kcal/mol): -1777.86477389
Atomization energy at 298.15 K (kcal/mol): -1790.399893674
Atomization enthalpy at 298.15 K (kcal/mol): -1801.663680224
Atomization free energy at 298.15 K (kcal/mol): -1649.664057681