Molecule SMILES: Cc1c[nH]c(c1N)C#C
Rotational constants A, B, C (GHz): 3.31586, 1.26318, 0.92109
Dipole moment mu (Debye): 1.3388
Isotropic polarizability alpha (Bohr^3): 89.37
HOMO energy (Hartree): -0.1764
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 1238.6816
Zero-point vibrational energy (Hartree): 0.135518
Internal energy at 0 K (Hartree): -380.883584
Internal energy at 298.15 K (Hartree): -380.87418
Enthalpy at 298.15 K (Hartree): -380.873236
Free energy at 298.15 K (Hartree): -380.917235
Heat capacity at 298.15 K (cal/mol K): 35.115
Atomization energy at 0 K (kcal/mol): -1748.412011466
Atomization energy at 298.15 K (kcal/mol): -1757.6207060411
Atomization enthalpy at 298.15 K (kcal/mol): -1767.103622049
Atomization free energy at 298.15 K (kcal/mol): -1633.284190254