Molecule SMILES: C#CCCCCN1CC1
Rotational constants A, B, C (GHz): 7.92637, 0.47638, 0.46697
Dipole moment mu (Debye): 1.1598
Isotropic polarizability alpha (Bohr^3): 90.14
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 2331.315
Zero-point vibrational energy (Hartree): 0.192277
Internal energy at 0 K (Hartree): -367.149631
Internal energy at 298.15 K (Hartree): -367.139284
Enthalpy at 298.15 K (Hartree): -367.13834
Free energy at 298.15 K (Hartree): -367.186231
Heat capacity at 298.15 K (cal/mol K): 37.203
Atomization energy at 0 K (kcal/mol): -2063.2778299051
Atomization energy at 298.15 K (kcal/mol): -2076.3381747221
Atomization enthalpy at 298.15 K (kcal/mol): -2088.786070755
Atomization free energy at 298.15 K (kcal/mol): -1916.8812352231