Molecule SMILES: C#Cc1ncccn1
Rotational constants A, B, C (GHz): 6.08962, 1.63916, 1.29152
Dipole moment mu (Debye): 1.9999
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 870.0486
Zero-point vibrational energy (Hartree): 0.085474
Internal energy at 0 K (Hartree): -340.399791
Internal energy at 298.15 K (Hartree): -340.393554
Enthalpy at 298.15 K (Hartree): -340.39261
Free energy at 298.15 K (Hartree): -340.430154
Heat capacity at 298.15 K (cal/mol K): 23.359
Atomization energy at 0 K (kcal/mol): -1349.360840605
Atomization energy at 298.15 K (kcal/mol): -1356.113464954
Atomization enthalpy at 298.15 K (kcal/mol): -1362.632028446
Atomization free energy at 298.15 K (kcal/mol): -1268.03881175