Molecule SMILES: C#CC1=NCC(=O)CN1
Rotational constants A, B, C (GHz): 4.87717, 1.03656, 0.88085
Dipole moment mu (Debye): 3.599
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1242.2576
Zero-point vibrational energy (Hartree): 0.112183
Internal energy at 0 K (Hartree): -416.796336
Internal energy at 298.15 K (Hartree): -416.788054
Enthalpy at 298.15 K (Hartree): -416.78711
Free energy at 298.15 K (Hartree): -416.829922
Heat capacity at 298.15 K (cal/mol K): 30.327
Atomization energy at 0 K (kcal/mol): -1557.329873385
Atomization energy at 298.15 K (kcal/mol): -1565.464900061
Atomization enthalpy at 298.15 K (kcal/mol): -1573.761824059
Atomization free energy at 298.15 K (kcal/mol): -1455.2762021881