Molecule SMILES: CCC(C)C(C)C(C)C
Rotational constants A, B, C (GHz): 2.13823, 0.96234, 0.82793
Dipole moment mu (Debye): 0.0755
Isotropic polarizability alpha (Bohr^3): 99.12
HOMO energy (Hartree): -0.2906
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.368
Electronic spatial extent r2 (Bohr^2): 1664.3836
Zero-point vibrational energy (Hartree): 0.272919
Internal energy at 0 K (Hartree): -354.774825
Internal energy at 298.15 K (Hartree): -354.762498
Enthalpy at 298.15 K (Hartree): -354.761554
Free energy at 298.15 K (Hartree): -354.812759
Heat capacity at 298.15 K (cal/mol K): 45.809
Atomization energy at 0 K (kcal/mol): -2603.1690032531
Atomization energy at 298.15 K (kcal/mol): -2621.2073769671
Atomization enthalpy at 298.15 K (kcal/mol): -2637.806245035
Atomization free energy at 298.15 K (kcal/mol): -2411.1192462941