Molecule SMILES: Cc1c(c[nH]c1C#C)N
Rotational constants A, B, C (GHz): 3.23706, 1.26998, 0.91849
Dipole moment mu (Debye): 1.8561
Isotropic polarizability alpha (Bohr^3): 89.01
HOMO energy (Hartree): -0.1789
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.1862
Electronic spatial extent r2 (Bohr^2): 1232.6994
Zero-point vibrational energy (Hartree): 0.135439
Internal energy at 0 K (Hartree): -380.880787
Internal energy at 298.15 K (Hartree): -380.871357
Enthalpy at 298.15 K (Hartree): -380.870412
Free energy at 298.15 K (Hartree): -380.914513
Heat capacity at 298.15 K (cal/mol K): 35.133
Atomization energy at 0 K (kcal/mol): -1746.656868793
Atomization energy at 298.15 K (kcal/mol): -1755.849248134
Atomization enthalpy at 298.15 K (kcal/mol): -1765.331536633
Atomization free energy at 298.15 K (kcal/mol): -1631.576110756