Molecule SMILES: CC#Cc1nc(no1)N
Rotational constants A, B, C (GHz): 6.90352, 0.76702, 0.6937
Dipole moment mu (Debye): 2.4252
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1569.7512
Zero-point vibrational energy (Hartree): 0.100866
Internal energy at 0 K (Hartree): -432.852562
Internal energy at 298.15 K (Hartree): -432.84394
Enthalpy at 298.15 K (Hartree): -432.842995
Free energy at 298.15 K (Hartree): -432.888092
Heat capacity at 298.15 K (cal/mol K): 29.994
Atomization energy at 0 K (kcal/mol): -1444.008023075
Atomization energy at 298.15 K (kcal/mol): -1451.040516438
Atomization enthalpy at 298.15 K (kcal/mol): -1458.743816922
Atomization free energy at 298.15 K (kcal/mol): -1349.551603341