Molecule SMILES: C#CCc1c([nH]nn1)N
Rotational constants A, B, C (GHz): 3.32593, 1.28185, 0.96694
Dipole moment mu (Debye): 4.7539
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1154.0347
Zero-point vibrational energy (Hartree): 0.113133
Internal energy at 0 K (Hartree): -412.95121
Internal energy at 298.15 K (Hartree): -412.942809
Enthalpy at 298.15 K (Hartree): -412.941865
Free energy at 298.15 K (Hartree): -412.984479
Heat capacity at 298.15 K (cal/mol K): 31.157
Atomization energy at 0 K (kcal/mol): -1493.639592412
Atomization energy at 298.15 K (kcal/mol): -1501.6993180081
Atomization enthalpy at 298.15 K (kcal/mol): -1509.996242006
Atomization free energy at 298.15 K (kcal/mol): -1391.0268106961