Molecule SMILES: Cc1c(c(c[nH]1)N)C#C
Rotational constants A, B, C (GHz): 1.99501, 1.8626, 0.97031
Dipole moment mu (Debye): 2.443
Isotropic polarizability alpha (Bohr^3): 86.53
HOMO energy (Hartree): -0.1788
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1182.669
Zero-point vibrational energy (Hartree): 0.135493
Internal energy at 0 K (Hartree): -380.883533
Internal energy at 298.15 K (Hartree): -380.87409
Enthalpy at 298.15 K (Hartree): -380.873146
Free energy at 298.15 K (Hartree): -380.917537
Heat capacity at 298.15 K (cal/mol K): 35.124
Atomization energy at 0 K (kcal/mol): -1748.3800085071
Atomization energy at 298.15 K (kcal/mol): -1757.5642302311
Atomization enthalpy at 298.15 K (kcal/mol): -1767.047146239
Atomization free energy at 298.15 K (kcal/mol): -1633.4736979721