Molecule SMILES: Cc1c(cc([nH]1)N)C#C
Rotational constants A, B, C (GHz): 3.01429, 1.21914, 0.87554
Dipole moment mu (Debye): 2.6927
Isotropic polarizability alpha (Bohr^3): 87.44
HOMO energy (Hartree): -0.1822
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1291.0088
Zero-point vibrational energy (Hartree): 0.135583
Internal energy at 0 K (Hartree): -380.884348
Internal energy at 298.15 K (Hartree): -380.874992
Enthalpy at 298.15 K (Hartree): -380.874047
Free energy at 298.15 K (Hartree): -380.918193
Heat capacity at 298.15 K (cal/mol K): 34.735
Atomization energy at 0 K (kcal/mol): -1748.891428342
Atomization energy at 298.15 K (kcal/mol): -1758.1302433491
Atomization enthalpy at 298.15 K (kcal/mol): -1767.612531848
Atomization free energy at 298.15 K (kcal/mol): -1633.885343876