Molecule SMILES: CC#CC#CC1CN1C
Rotational constants A, B, C (GHz): 5.5406, 0.55505, 0.52549
Dipole moment mu (Debye): 1.5798
Isotropic polarizability alpha (Bohr^3): 104.58
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 2116.6001
Zero-point vibrational energy (Hartree): 0.14532
Internal energy at 0 K (Hartree): -364.740203
Internal energy at 298.15 K (Hartree): -364.730025
Enthalpy at 298.15 K (Hartree): -364.729081
Free energy at 298.15 K (Hartree): -364.777702
Heat capacity at 298.15 K (cal/mol K): 35.071
Atomization energy at 0 K (kcal/mol): -1807.0433148811
Atomization energy at 298.15 K (kcal/mol): -1816.6554977431
Atomization enthalpy at 298.15 K (kcal/mol): -1826.731409756
Atomization free energy at 298.15 K (kcal/mol): -1687.9527743341