Molecule SMILES: Cc1ncn(n1)CC#C
Rotational constants A, B, C (GHz): 6.15871, 0.92024, 0.80863
Dipole moment mu (Debye): 2.6097
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1375.7952
Zero-point vibrational energy (Hartree): 0.124183
Internal energy at 0 K (Hartree): -396.923844
Internal energy at 298.15 K (Hartree): -396.915083
Enthalpy at 298.15 K (Hartree): -396.914139
Free energy at 298.15 K (Hartree): -396.959189
Heat capacity at 298.15 K (cal/mol K): 30.719
Atomization energy at 0 K (kcal/mol): -1625.071352462
Atomization energy at 298.15 K (kcal/mol): -1633.794355071
Atomization enthalpy at 298.15 K (kcal/mol): -1642.684275074
Atomization free energy at 298.15 K (kcal/mol): -1517.383905463