Molecule SMILES: C#CCNc1ccco1
Rotational constants A, B, C (GHz): 3.56894, 1.01381, 0.98192
Dipole moment mu (Debye): 1.0698
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.1877
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1257.6151
Zero-point vibrational energy (Hartree): 0.124328
Internal energy at 0 K (Hartree): -400.727069
Internal energy at 298.15 K (Hartree): -400.718722
Enthalpy at 298.15 K (Hartree): -400.717778
Free energy at 298.15 K (Hartree): -400.761301
Heat capacity at 298.15 K (cal/mol K): 30.916
Atomization energy at 0 K (kcal/mol): -1662.468378826
Atomization energy at 298.15 K (kcal/mol): -1671.4517976701
Atomization enthalpy at 298.15 K (kcal/mol): -1680.341717673
Atomization free energy at 298.15 K (kcal/mol): -1554.442704476