Molecule SMILES: CCCCC(C)CC#C
Rotational constants A, B, C (GHz): 5.27101, 0.52517, 0.50253
Dipole moment mu (Debye): 0.781
Isotropic polarizability alpha (Bohr^3): 96.35
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 2275.6824
Zero-point vibrational energy (Hartree): 0.225882
Internal energy at 0 K (Hartree): -352.340042
Internal energy at 298.15 K (Hartree): -352.328362
Enthalpy at 298.15 K (Hartree): -352.327417
Free energy at 298.15 K (Hartree): -352.3777
Heat capacity at 298.15 K (cal/mol K): 42.133
Atomization energy at 0 K (kcal/mol): -2331.023997534
Atomization energy at 298.15 K (kcal/mol): -2345.9141585951
Atomization enthalpy at 298.15 K (kcal/mol): -2360.140415134
Atomization free energy at 298.15 K (kcal/mol): -2165.5429716351