Molecule SMILES: C#CCc1ncccn1
Rotational constants A, B, C (GHz): 4.00401, 1.09219, 1.00127
Dipole moment mu (Debye): 2.2491
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1195.13
Zero-point vibrational energy (Hartree): 0.113735
Internal energy at 0 K (Hartree): -379.690072
Internal energy at 298.15 K (Hartree): -379.68236
Enthalpy at 298.15 K (Hartree): -379.681416
Free energy at 298.15 K (Hartree): -379.723647
Heat capacity at 298.15 K (cal/mol K): 28.376
Atomization energy at 0 K (kcal/mol): -1627.324109772
Atomization energy at 298.15 K (kcal/mol): -1635.8174440871
Atomization enthalpy at 298.15 K (kcal/mol): -1644.114368085
Atomization free energy at 298.15 K (kcal/mol): -1525.5195596481