Molecule SMILES: C#CCCCN1CC1
Rotational constants A, B, C (GHz): 8.28916, 0.72919, 0.69935
Dipole moment mu (Debye): 1.4181
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1596.6751
Zero-point vibrational energy (Hartree): 0.163951
Internal energy at 0 K (Hartree): -327.8607
Internal energy at 298.15 K (Hartree): -327.851746
Enthalpy at 298.15 K (Hartree): -327.850802
Free energy at 298.15 K (Hartree): -327.894957
Heat capacity at 298.15 K (cal/mol K): 32.3
Atomization energy at 0 K (kcal/mol): -1786.1616978881
Atomization energy at 298.15 K (kcal/mol): -1797.4298770011
Atomization enthalpy at 298.15 K (kcal/mol): -1808.099412528
Atomization free energy at 298.15 K (kcal/mol): -1660.792929796