Molecule SMILES: CNc1cc[nH]c1C#C
Rotational constants A, B, C (GHz): 2.18004, 1.56039, 0.91978
Dipole moment mu (Debye): 0.9832
Isotropic polarizability alpha (Bohr^3): 89.47
HOMO energy (Hartree): -0.1704
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.1818
Electronic spatial extent r2 (Bohr^2): 1241.6647
Zero-point vibrational energy (Hartree): 0.136053
Internal energy at 0 K (Hartree): -380.870939
Internal energy at 298.15 K (Hartree): -380.86184
Enthalpy at 298.15 K (Hartree): -380.860895
Free energy at 298.15 K (Hartree): -380.904721
Heat capacity at 298.15 K (cal/mol K): 33.863
Atomization energy at 0 K (kcal/mol): -1740.477160161
Atomization energy at 298.15 K (kcal/mol): -1749.877244981
Atomization enthalpy at 298.15 K (kcal/mol): -1759.35953348
Atomization free energy at 298.15 K (kcal/mol): -1625.431542628