Molecule SMILES: C#CC1CCCC=C1
Rotational constants A, B, C (GHz): 4.43813, 1.44615, 1.17649
Dipole moment mu (Debye): 0.9277
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1035.9023
Zero-point vibrational energy (Hartree): 0.154894
Internal energy at 0 K (Hartree): -310.654362
Internal energy at 298.15 K (Hartree): -310.646799
Enthalpy at 298.15 K (Hartree): -310.645855
Free energy at 298.15 K (Hartree): -310.68606
Heat capacity at 298.15 K (cal/mol K): 29.5
Atomization energy at 0 K (kcal/mol): -1805.629537104
Atomization energy at 298.15 K (kcal/mol): -1816.882656001
Atomization enthalpy at 298.15 K (kcal/mol): -1826.959195523
Atomization free energy at 298.15 K (kcal/mol): -1685.648561286