Molecule SMILES: C#CCc1nc[nH]n1
Rotational constants A, B, C (GHz): 5.84204, 1.31491, 1.21536
Dipole moment mu (Debye): 2.9342
Isotropic polarizability alpha (Bohr^3): 63.93
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 967.5771
Zero-point vibrational energy (Hartree): 0.096905
Internal energy at 0 K (Hartree): -357.633539
Internal energy at 298.15 K (Hartree): -357.626532
Enthalpy at 298.15 K (Hartree): -357.625588
Free energy at 298.15 K (Hartree): -357.665662
Heat capacity at 298.15 K (cal/mol K): 25.199
Atomization energy at 0 K (kcal/mol): -1347.093023079
Atomization energy at 298.15 K (kcal/mol): -1354.250390733
Atomization enthalpy at 298.15 K (kcal/mol): -1361.36195023
Atomization free energy at 298.15 K (kcal/mol): -1259.8818222591