Molecule SMILES: CCCCCC(C)(C)C
Rotational constants A, B, C (GHz): 3.67607, 0.54467, 0.53863
Dipole moment mu (Debye): 0.0492
Isotropic polarizability alpha (Bohr^3): 100.56
HOMO energy (Hartree): -0.2928
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3692
Electronic spatial extent r2 (Bohr^2): 2317.8893
Zero-point vibrational energy (Hartree): 0.272495
Internal energy at 0 K (Hartree): -354.782875
Internal energy at 298.15 K (Hartree): -354.770505
Enthalpy at 298.15 K (Hartree): -354.769561
Free energy at 298.15 K (Hartree): -354.820805
Heat capacity at 298.15 K (cal/mol K): 45.647
Atomization energy at 0 K (kcal/mol): -2608.220450703
Atomization energy at 298.15 K (kcal/mol): -2626.2318415301
Atomization enthalpy at 298.15 K (kcal/mol): -2642.830709598
Atomization free energy at 298.15 K (kcal/mol): -2416.1681837081