Molecule SMILES: CC#CCCCC(C)C
Rotational constants A, B, C (GHz): 4.84593, 0.4651, 0.43911
Dipole moment mu (Debye): 0.1977
Isotropic polarizability alpha (Bohr^3): 99.42
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 2593.5245
Zero-point vibrational energy (Hartree): 0.225866
Internal energy at 0 K (Hartree): -352.350885
Internal energy at 298.15 K (Hartree): -352.338696
Enthalpy at 298.15 K (Hartree): -352.337752
Free energy at 298.15 K (Hartree): -352.390938
Heat capacity at 298.15 K (cal/mol K): 42.211
Atomization energy at 0 K (kcal/mol): -2337.828077621
Atomization energy at 298.15 K (kcal/mol): -2352.3988366011
Atomization enthalpy at 298.15 K (kcal/mol): -2366.625720649
Atomization free energy at 298.15 K (kcal/mol): -2173.8499357771