Molecule SMILES: CCCC(C)(C)CCC
Rotational constants A, B, C (GHz): 3.03725, 0.67789, 0.64395
Dipole moment mu (Debye): 0.072
Isotropic polarizability alpha (Bohr^3): 100.2
HOMO energy (Hartree): -0.2899
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.367
Electronic spatial extent r2 (Bohr^2): 2003.0799
Zero-point vibrational energy (Hartree): 0.272721
Internal energy at 0 K (Hartree): -354.778812
Internal energy at 298.15 K (Hartree): -354.766336
Enthalpy at 298.15 K (Hartree): -354.765392
Free energy at 298.15 K (Hartree): -354.81726
Heat capacity at 298.15 K (cal/mol K): 45.67
Atomization energy at 0 K (kcal/mol): -2605.6708816361
Atomization energy at 298.15 K (kcal/mol): -2623.6157565091
Atomization enthalpy at 298.15 K (kcal/mol): -2640.214624577
Atomization free energy at 298.15 K (kcal/mol): -2413.943664303