Molecule SMILES: C(C#CC#N)NC=O
Rotational constants A, B, C (GHz): 8.36805, 0.69912, 0.69026
Dipole moment mu (Debye): 4.2518
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1513.3029
Zero-point vibrational energy (Hartree): 0.083509
Internal energy at 0 K (Hartree): -377.527818
Internal energy at 298.15 K (Hartree): -377.519716
Enthalpy at 298.15 K (Hartree): -377.518772
Free energy at 298.15 K (Hartree): -377.561815
Heat capacity at 298.15 K (cal/mol K): 26.877
Atomization energy at 0 K (kcal/mol): -1293.0230825851
Atomization energy at 298.15 K (kcal/mol): -1298.60477514
Atomization enthalpy at 298.15 K (kcal/mol): -1305.123338632
Atomization free energy at 298.15 K (kcal/mol): -1213.7253977641