Molecule SMILES: Cc1cn(cn1)CC#C
Rotational constants A, B, C (GHz): 3.96618, 0.96895, 0.84547
Dipole moment mu (Debye): 3.2495
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1375.3707
Zero-point vibrational energy (Hartree): 0.135694
Internal energy at 0 K (Hartree): -380.87333
Internal energy at 298.15 K (Hartree): -380.86446
Enthalpy at 298.15 K (Hartree): -380.863515
Free energy at 298.15 K (Hartree): -380.908051
Heat capacity at 298.15 K (cal/mol K): 31.988
Atomization energy at 0 K (kcal/mol): -1741.97753418
Atomization energy at 298.15 K (kcal/mol): -1751.5213185611
Atomization enthalpy at 298.15 K (kcal/mol): -1761.00360706
Atomization free energy at 298.15 K (kcal/mol): -1627.521147598