Molecule SMILES: C#CCN=c1onno1
Rotational constants A, B, C (GHz): 4.22682, 1.04576, 0.93812
Dipole moment mu (Debye): 1.2788
Isotropic polarizability alpha (Bohr^3): 63.26
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): -0.0748
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1186.1991
Zero-point vibrational energy (Hartree): 0.074697
Internal energy at 0 K (Hartree): -468.681638
Internal energy at 298.15 K (Hartree): -468.673741
Enthalpy at 298.15 K (Hartree): -468.672797
Free energy at 298.15 K (Hartree): -468.715696
Heat capacity at 298.15 K (cal/mol K): 27.488
Atomization energy at 0 K (kcal/mol): -1200.4184419101
Atomization energy at 298.15 K (kcal/mol): -1206.128146301
Atomization enthalpy at 298.15 K (kcal/mol): -1212.6460822841
Atomization free energy at 298.15 K (kcal/mol): -1118.153267028