Molecule SMILES: CCN=C(N)C(O)C#N
Rotational constants A, B, C (GHz): 3.4081, 0.86934, 0.81007
Dipole moment mu (Debye): 3.9586
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1474.9533
Zero-point vibrational energy (Hartree): 0.146149
Internal energy at 0 K (Hartree): -435.273155
Internal energy at 298.15 K (Hartree): -435.262894
Enthalpy at 298.15 K (Hartree): -435.26195
Free energy at 298.15 K (Hartree): -435.309131
Heat capacity at 298.15 K (cal/mol K): 36.347
Atomization energy at 0 K (kcal/mol): -1707.248676084
Atomization energy at 298.15 K (kcal/mol): -1716.8068931721
Atomization enthalpy at 298.15 K (kcal/mol): -1726.882805185
Atomization free energy at 298.15 K (kcal/mol): -1586.33020182