Molecule SMILES: CCc1[nH]nc(n1)C#C
Rotational constants A, B, C (GHz): 4.225, 0.97966, 0.82521
Dipole moment mu (Debye): 3.2898
Isotropic polarizability alpha (Bohr^3): 80.73
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1374.9576
Zero-point vibrational energy (Hartree): 0.124834
Internal energy at 0 K (Hartree): -396.933089
Internal energy at 298.15 K (Hartree): -396.924524
Enthalpy at 298.15 K (Hartree): -396.923579
Free energy at 298.15 K (Hartree): -396.967381
Heat capacity at 298.15 K (cal/mol K): 30.997
Atomization energy at 0 K (kcal/mol): -1630.872673167
Atomization energy at 298.15 K (kcal/mol): -1639.7186675401
Atomization enthalpy at 298.15 K (kcal/mol): -1648.607960034
Atomization free energy at 298.15 K (kcal/mol): -1522.524459191