Molecule SMILES: C#CCC1=NCC(=O)N1
Rotational constants A, B, C (GHz): 5.83905, 0.8858, 0.77645
Dipole moment mu (Debye): 2.7471
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1377.5706
Zero-point vibrational energy (Hartree): 0.111873
Internal energy at 0 K (Hartree): -416.824206
Internal energy at 298.15 K (Hartree): -416.815836
Enthalpy at 298.15 K (Hartree): -416.814892
Free energy at 298.15 K (Hartree): -416.857905
Heat capacity at 298.15 K (cal/mol K): 30.529
Atomization energy at 0 K (kcal/mol): -1574.818549215
Atomization energy at 298.15 K (kcal/mol): -1582.898355099
Atomization enthalpy at 298.15 K (kcal/mol): -1591.195279097
Atomization free energy at 298.15 K (kcal/mol): -1472.835786535