Molecule SMILES: C#CCn1ncc(n1)N
Rotational constants A, B, C (GHz): 3.98965, 1.012, 0.91313
Dipole moment mu (Debye): 1.4065
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1273.9367
Zero-point vibrational energy (Hartree): 0.113486
Internal energy at 0 K (Hartree): -412.949775
Internal energy at 298.15 K (Hartree): -412.941398
Enthalpy at 298.15 K (Hartree): -412.940454
Free energy at 298.15 K (Hartree): -412.983668
Heat capacity at 298.15 K (cal/mol K): 30.515
Atomization energy at 0 K (kcal/mol): -1492.739116997
Atomization energy at 298.15 K (kcal/mol): -1500.813902809
Atomization enthalpy at 298.15 K (kcal/mol): -1509.110826807
Atomization free energy at 298.15 K (kcal/mol): -1390.517900897