Molecule SMILES: CCCCC#CC(C)C
Rotational constants A, B, C (GHz): 4.83802, 0.44092, 0.43398
Dipole moment mu (Debye): 0.1998
Isotropic polarizability alpha (Bohr^3): 100.49
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 2714.8925
Zero-point vibrational energy (Hartree): 0.226406
Internal energy at 0 K (Hartree): -352.351343
Internal energy at 298.15 K (Hartree): -352.339354
Enthalpy at 298.15 K (Hartree): -352.33841
Free energy at 298.15 K (Hartree): -352.391237
Heat capacity at 298.15 K (cal/mol K): 42.023
Atomization energy at 0 K (kcal/mol): -2338.115476743
Atomization energy at 298.15 K (kcal/mol): -2352.8117375231
Atomization enthalpy at 298.15 K (kcal/mol): -2367.038621571
Atomization free energy at 298.15 K (kcal/mol): -2174.037560968