Molecule SMILES: CNc1cc(c[nH]1)C#C
Rotational constants A, B, C (GHz): 5.22349, 0.87151, 0.78613
Dipole moment mu (Debye): 2.7271
Isotropic polarizability alpha (Bohr^3): 87.31
HOMO energy (Hartree): -0.1903
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1447.5445
Zero-point vibrational energy (Hartree): 0.13633
Internal energy at 0 K (Hartree): -380.867721
Internal energy at 298.15 K (Hartree): -380.858768
Enthalpy at 298.15 K (Hartree): -380.857824
Free energy at 298.15 K (Hartree): -380.901758
Heat capacity at 298.15 K (cal/mol K): 33.289
Atomization energy at 0 K (kcal/mol): -1738.4578361991
Atomization energy at 298.15 K (kcal/mol): -1747.9495373331
Atomization enthalpy at 298.15 K (kcal/mol): -1757.432453341
Atomization free energy at 298.15 K (kcal/mol): -1623.572233461