Molecule SMILES: CC#Cc1ncn(n1)C
Rotational constants A, B, C (GHz): 6.22362, 0.7714, 0.69229
Dipole moment mu (Debye): 2.3953
Isotropic polarizability alpha (Bohr^3): 86.05
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1620.8019
Zero-point vibrational energy (Hartree): 0.124593
Internal energy at 0 K (Hartree): -396.936606
Internal energy at 298.15 K (Hartree): -396.927496
Enthalpy at 298.15 K (Hartree): -396.926551
Free energy at 298.15 K (Hartree): -396.973063
Heat capacity at 298.15 K (cal/mol K): 30.704
Atomization energy at 0 K (kcal/mol): -1633.07962232
Atomization energy at 298.15 K (kcal/mol): -1641.5836242881
Atomization enthalpy at 298.15 K (kcal/mol): -1650.472916782
Atomization free energy at 298.15 K (kcal/mol): -1526.0899653291