Molecule SMILES: NC(=O)C(OC=N)C#C
Rotational constants A, B, C (GHz): 2.30744, 1.19758, 0.86389
Dipole moment mu (Debye): 1.6837
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1301.703
Zero-point vibrational energy (Hartree): 0.109716
Internal energy at 0 K (Hartree): -453.928739
Internal energy at 298.15 K (Hartree): -453.91891
Enthalpy at 298.15 K (Hartree): -453.917966
Free energy at 298.15 K (Hartree): -453.965062
Heat capacity at 298.15 K (cal/mol K): 33.882
Atomization energy at 0 K (kcal/mol): -1503.7380947491
Atomization energy at 298.15 K (kcal/mol): -1510.901737493
Atomization enthalpy at 298.15 K (kcal/mol): -1519.198661491
Atomization free energy at 298.15 K (kcal/mol): -1403.145892013