Molecule SMILES: C#CCCc1nc[nH]n1
Rotational constants A, B, C (GHz): 6.98334, 0.74103, 0.69611
Dipole moment mu (Debye): 3.1916
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1550.9045
Zero-point vibrational energy (Hartree): 0.125455
Internal energy at 0 K (Hartree): -396.92631
Internal energy at 298.15 K (Hartree): -396.917947
Enthalpy at 298.15 K (Hartree): -396.917003
Free energy at 298.15 K (Hartree): -396.960568
Heat capacity at 298.15 K (cal/mol K): 30.052
Atomization energy at 0 K (kcal/mol): -1626.618789656
Atomization energy at 298.15 K (kcal/mol): -1635.5915408471
Atomization enthalpy at 298.15 K (kcal/mol): -1644.48146085
Atomization free energy at 298.15 K (kcal/mol): -1518.2492403741