Molecule SMILES: C#CCc1cc([nH]n1)N
Rotational constants A, B, C (GHz): 3.97996, 0.96537, 0.81251
Dipole moment mu (Debye): 3.3665
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1369.3537
Zero-point vibrational energy (Hartree): 0.124787
Internal energy at 0 K (Hartree): -396.913869
Internal energy at 298.15 K (Hartree): -396.905033
Enthalpy at 298.15 K (Hartree): -396.904089
Free energy at 298.15 K (Hartree): -396.94809
Heat capacity at 298.15 K (cal/mol K): 32.568
Atomization energy at 0 K (kcal/mol): -1618.811950187
Atomization energy at 298.15 K (kcal/mol): -1627.4878896211
Atomization enthalpy at 298.15 K (kcal/mol): -1636.377809624
Atomization free energy at 298.15 K (kcal/mol): -1510.419183072