Molecule SMILES: C#CC(=O)n1ccnc1
Rotational constants A, B, C (GHz): 3.69157, 1.31071, 0.96728
Dipole moment mu (Debye): 2.0055
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0793
HOMO-LUMO gap (Hartree): 0.1696
Electronic spatial extent r2 (Bohr^2): 1113.4042
Zero-point vibrational energy (Hartree): 0.089791
Internal energy at 0 K (Hartree): -415.623318
Internal energy at 298.15 K (Hartree): -415.615866
Enthalpy at 298.15 K (Hartree): -415.614922
Free energy at 298.15 K (Hartree): -415.655745
Heat capacity at 298.15 K (cal/mol K): 27.169
Atomization energy at 0 K (kcal/mol): -1449.102141137
Atomization energy at 298.15 K (kcal/mol): -1455.980894795
Atomization enthalpy at 298.15 K (kcal/mol): -1463.091826783
Atomization free energy at 298.15 K (kcal/mol): -1359.6921487811