Molecule SMILES: C#CCC1C2C3CN2C13
Rotational constants A, B, C (GHz): 5.29046, 0.97135, 0.94054
Dipole moment mu (Debye): 1.6237
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1278.2031
Zero-point vibrational energy (Hartree): 0.147346
Internal energy at 0 K (Hartree): -364.672832
Internal energy at 298.15 K (Hartree): -364.665157
Enthalpy at 298.15 K (Hartree): -364.664212
Free energy at 298.15 K (Hartree): -364.705392
Heat capacity at 298.15 K (cal/mol K): 30.059
Atomization energy at 0 K (kcal/mol): -1764.7674060421
Atomization energy at 298.15 K (kcal/mol): -1775.9502439311
Atomization enthalpy at 298.15 K (kcal/mol): -1786.025528435
Atomization free energy at 298.15 K (kcal/mol): -1642.5775985441