Molecule SMILES: C#CC1CCCC1
Rotational constants A, B, C (GHz): 6.33786, 1.75862, 1.47214
Dipole moment mu (Debye): 0.8513
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 845.963
Zero-point vibrational energy (Hartree): 0.149373
Internal energy at 0 K (Hartree): -272.569212
Internal energy at 298.15 K (Hartree): -272.561967
Enthalpy at 298.15 K (Hartree): -272.561023
Free energy at 298.15 K (Hartree): -272.601994
Heat capacity at 298.15 K (cal/mol K): 26.623
Atomization energy at 0 K (kcal/mol): -1656.045196702
Atomization energy at 298.15 K (kcal/mol): -1666.608683208
Atomization enthalpy at 298.15 K (kcal/mol): -1676.092854234
Atomization free energy at 298.15 K (kcal/mol): -1545.871559045