Molecule SMILES: N=COCC(C=O)C#N
Rotational constants A, B, C (GHz): 2.72253, 1.00012, 0.76556
Dipole moment mu (Debye): 1.9819
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): -0.0662
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1403.1964
Zero-point vibrational energy (Hartree): 0.110052
Internal energy at 0 K (Hartree): -453.950364
Internal energy at 298.15 K (Hartree): -453.940829
Enthalpy at 298.15 K (Hartree): -453.939885
Free energy at 298.15 K (Hartree): -453.986673
Heat capacity at 298.15 K (cal/mol K): 31.518
Atomization energy at 0 K (kcal/mol): -1517.307976874
Atomization energy at 298.15 K (kcal/mol): -1524.6561072641
Atomization enthalpy at 298.15 K (kcal/mol): -1532.953031262
Atomization free energy at 298.15 K (kcal/mol): -1416.706989012