Molecule SMILES: Cc1cc([nH]c1N)C#C
Rotational constants A, B, C (GHz): 3.64048, 1.08206, 0.8406
Dipole moment mu (Debye): 2.4101
Isotropic polarizability alpha (Bohr^3): 91.41
HOMO energy (Hartree): -0.1774
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 1340.1983
Zero-point vibrational energy (Hartree): 0.135481
Internal energy at 0 K (Hartree): -380.88291
Internal energy at 298.15 K (Hartree): -380.873483
Enthalpy at 298.15 K (Hartree): -380.872539
Free energy at 298.15 K (Hartree): -380.916949
Heat capacity at 298.15 K (cal/mol K): 34.826
Atomization energy at 0 K (kcal/mol): -1747.9890704
Atomization energy at 298.15 K (kcal/mol): -1757.183332268
Atomization enthalpy at 298.15 K (kcal/mol): -1766.666248276
Atomization free energy at 298.15 K (kcal/mol): -1633.10472268