Molecule SMILES: C#CCc1c[nH]nn1
Rotational constants A, B, C (GHz): 6.48046, 1.31837, 1.10286
Dipole moment mu (Debye): 3.7241
Isotropic polarizability alpha (Bohr^3): 63.87
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 991.918
Zero-point vibrational energy (Hartree): 0.096168
Internal energy at 0 K (Hartree): -357.608443
Internal energy at 298.15 K (Hartree): -357.601395
Enthalpy at 298.15 K (Hartree): -357.600451
Free energy at 298.15 K (Hartree): -357.640612
Heat capacity at 298.15 K (cal/mol K): 25.44
Atomization energy at 0 K (kcal/mol): -1331.3450572151
Atomization energy at 298.15 K (kcal/mol): -1338.4766970001
Atomization enthalpy at 298.15 K (kcal/mol): -1345.588256497
Atomization free energy at 298.15 K (kcal/mol): -1244.162721809