Molecule SMILES: C#CCNc1ccoc1
Rotational constants A, B, C (GHz): 3.66929, 1.03177, 0.90306
Dipole moment mu (Debye): 1.4244
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1279.7669
Zero-point vibrational energy (Hartree): 0.124347
Internal energy at 0 K (Hartree): -400.721547
Internal energy at 298.15 K (Hartree): -400.713255
Enthalpy at 298.15 K (Hartree): -400.71231
Free energy at 298.15 K (Hartree): -400.755208
Heat capacity at 298.15 K (cal/mol K): 31.012
Atomization energy at 0 K (kcal/mol): -1659.003274128
Atomization energy at 298.15 K (kcal/mol): -1668.0212059671
Atomization enthalpy at 298.15 K (kcal/mol): -1676.910498461
Atomization free energy at 298.15 K (kcal/mol): -1550.619292139