Molecule SMILES: CC#Cc1cncnc1
Rotational constants A, B, C (GHz): 5.87312, 0.8361, 0.73527
Dipole moment mu (Debye): 3.1681
Isotropic polarizability alpha (Bohr^3): 88.57
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1493.4401
Zero-point vibrational energy (Hartree): 0.114077
Internal energy at 0 K (Hartree): -379.705165
Internal energy at 298.15 K (Hartree): -379.69701
Enthalpy at 298.15 K (Hartree): -379.696066
Free energy at 298.15 K (Hartree): -379.73996
Heat capacity at 298.15 K (cal/mol K): 28.415
Atomization energy at 0 K (kcal/mol): -1636.7951031091
Atomization energy at 298.15 K (kcal/mol): -1645.010450937
Atomization enthalpy at 298.15 K (kcal/mol): -1653.307374935
Atomization free energy at 298.15 K (kcal/mol): -1535.7561139651