Molecule SMILES: CCCCC(C)C(C)C
Rotational constants A, B, C (GHz): 3.22492, 0.61716, 0.54692
Dipole moment mu (Debye): 0.061
Isotropic polarizability alpha (Bohr^3): 100.54
HOMO energy (Hartree): -0.2916
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3755
Electronic spatial extent r2 (Bohr^2): 2211.6773
Zero-point vibrational energy (Hartree): 0.272935
Internal energy at 0 K (Hartree): -354.778797
Internal energy at 298.15 K (Hartree): -354.766376
Enthalpy at 298.15 K (Hartree): -354.765431
Free energy at 298.15 K (Hartree): -354.817441
Heat capacity at 298.15 K (cal/mol K): 45.242
Atomization energy at 0 K (kcal/mol): -2605.661469001
Atomization energy at 298.15 K (kcal/mol): -2623.6408568691
Atomization enthalpy at 298.15 K (kcal/mol): -2640.239097428
Atomization free energy at 298.15 K (kcal/mol): -2414.057243432