Molecule SMILES: Cc1cncn1CC#C
Rotational constants A, B, C (GHz): 2.91548, 1.28506, 1.02373
Dipole moment mu (Debye): 3.7875
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1180.229
Zero-point vibrational energy (Hartree): 0.136056
Internal energy at 0 K (Hartree): -380.872384
Internal energy at 298.15 K (Hartree): -380.863703
Enthalpy at 298.15 K (Hartree): -380.862759
Free energy at 298.15 K (Hartree): -380.906238
Heat capacity at 298.15 K (cal/mol K): 31.743
Atomization energy at 0 K (kcal/mol): -1741.383910666
Atomization energy at 298.15 K (kcal/mol): -1751.046294248
Atomization enthalpy at 298.15 K (kcal/mol): -1760.529210256
Atomization free energy at 298.15 K (kcal/mol): -1626.383473781