Molecule SMILES: CNc1ccoc1C#C
Rotational constants A, B, C (GHz): 2.22355, 1.55615, 0.9261
Dipole moment mu (Debye): 2.3351
Isotropic polarizability alpha (Bohr^3): 85.59
HOMO energy (Hartree): -0.1843
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.1773
Electronic spatial extent r2 (Bohr^2): 1221.601
Zero-point vibrational energy (Hartree): 0.123647
Internal energy at 0 K (Hartree): -400.737598
Internal energy at 298.15 K (Hartree): -400.728837
Enthalpy at 298.15 K (Hartree): -400.727893
Free energy at 298.15 K (Hartree): -400.771217
Heat capacity at 298.15 K (cal/mol K): 32.231
Atomization energy at 0 K (kcal/mol): -1669.075421087
Atomization energy at 298.15 K (kcal/mol): -1677.799051205
Atomization enthalpy at 298.15 K (kcal/mol): -1686.688971208
Atomization free energy at 298.15 K (kcal/mol): -1560.66508372