Molecule SMILES: Cc1c(c(no1)C#C)N
Rotational constants A, B, C (GHz): 3.4187, 1.28544, 0.94111
Dipole moment mu (Debye): 3.8502
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 1188.755
Zero-point vibrational energy (Hartree): 0.111187
Internal energy at 0 K (Hartree): -416.772408
Internal energy at 298.15 K (Hartree): -416.763457
Enthalpy at 298.15 K (Hartree): -416.762513
Free energy at 298.15 K (Hartree): -416.806177
Heat capacity at 298.15 K (cal/mol K): 32.246
Atomization energy at 0 K (kcal/mol): -1542.314838033
Atomization energy at 298.15 K (kcal/mol): -1550.0300611881
Atomization enthalpy at 298.15 K (kcal/mol): -1558.326985186
Atomization free energy at 298.15 K (kcal/mol): -1440.376000983