Molecule SMILES: C#CCNc1cnco1
Rotational constants A, B, C (GHz): 3.64689, 1.0204, 0.97915
Dipole moment mu (Debye): 2.574
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1232.7779
Zero-point vibrational energy (Hartree): 0.1131
Internal energy at 0 K (Hartree): -416.786856
Internal energy at 298.15 K (Hartree): -416.778712
Enthalpy at 298.15 K (Hartree): -416.777768
Free energy at 298.15 K (Hartree): -416.820979
Heat capacity at 298.15 K (cal/mol K): 29.533
Atomization energy at 0 K (kcal/mol): -1551.381088065
Atomization energy at 298.15 K (kcal/mol): -1559.602710983
Atomization enthalpy at 298.15 K (kcal/mol): -1567.899634981
Atomization free energy at 298.15 K (kcal/mol): -1449.6643892011