Molecule SMILES: CCCC(C)(CC)CC
Rotational constants A, B, C (GHz): 2.17849, 0.93174, 0.81468
Dipole moment mu (Debye): 0.0425
Isotropic polarizability alpha (Bohr^3): 99.13
HOMO energy (Hartree): -0.2917
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3641
Electronic spatial extent r2 (Bohr^2): 1687.6805
Zero-point vibrational energy (Hartree): 0.272979
Internal energy at 0 K (Hartree): -354.775948
Internal energy at 298.15 K (Hartree): -354.763635
Enthalpy at 298.15 K (Hartree): -354.762691
Free energy at 298.15 K (Hartree): -354.813402
Heat capacity at 298.15 K (cal/mol K): 45.677
Atomization energy at 0 K (kcal/mol): -2603.8736958601
Atomization energy at 298.15 K (kcal/mol): -2621.9208547001
Atomization enthalpy at 298.15 K (kcal/mol): -2638.519722768
Atomization free energy at 298.15 K (kcal/mol): -2411.5227345811