Molecule SMILES: CC#Cc1cc([nH]n1)N
Rotational constants A, B, C (GHz): 6.67843, 0.73019, 0.66178
Dipole moment mu (Debye): 3.142
Isotropic polarizability alpha (Bohr^3): 86.42
HOMO energy (Hartree): -0.2043
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1663.4133
Zero-point vibrational energy (Hartree): 0.125094
Internal energy at 0 K (Hartree): -396.928477
Internal energy at 298.15 K (Hartree): -396.919242
Enthalpy at 298.15 K (Hartree): -396.918298
Free energy at 298.15 K (Hartree): -396.964427
Heat capacity at 298.15 K (cal/mol K): 32.447
Atomization energy at 0 K (kcal/mol): -1627.978601659
Atomization energy at 298.15 K (kcal/mol): -1636.404165002
Atomization enthalpy at 298.15 K (kcal/mol): -1645.294085005
Atomization free energy at 298.15 K (kcal/mol): -1520.6707976051