Molecule SMILES: C(C=O)OC=NCC#N
Rotational constants A, B, C (GHz): 3.79317, 0.64301, 0.57803
Dipole moment mu (Debye): 1.8584
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1809.3677
Zero-point vibrational energy (Hartree): 0.109293
Internal energy at 0 K (Hartree): -453.946451
Internal energy at 298.15 K (Hartree): -453.936745
Enthalpy at 298.15 K (Hartree): -453.935801
Free energy at 298.15 K (Hartree): -453.984299
Heat capacity at 298.15 K (cal/mol K): 31.648
Atomization energy at 0 K (kcal/mol): -1514.8525341571
Atomization energy at 298.15 K (kcal/mol): -1522.093360508
Atomization enthalpy at 298.15 K (kcal/mol): -1530.3902845061
Atomization free energy at 298.15 K (kcal/mol): -1415.217282646