Molecule SMILES: C#CCn1nnnn1
Rotational constants A, B, C (GHz): 6.06217, 1.35732, 1.31225
Dipole moment mu (Debye): 4.6448
Isotropic polarizability alpha (Bohr^3): 57.04
HOMO energy (Hartree): -0.3026
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 897.7255
Zero-point vibrational energy (Hartree): 0.071758
Internal energy at 0 K (Hartree): -389.663797
Internal energy at 298.15 K (Hartree): -389.657054
Enthalpy at 298.15 K (Hartree): -389.656109
Free energy at 298.15 K (Hartree): -389.696109
Heat capacity at 298.15 K (cal/mol K): 22.987
Atomization energy at 0 K (kcal/mol): -1068.871847713
Atomization energy at 298.15 K (kcal/mol): -1074.416517237
Atomization enthalpy at 298.15 K (kcal/mol): -1080.341457215
Atomization free energy at 298.15 K (kcal/mol): -994.533994028