Molecule SMILES: NC(=O)OCC(O)C#N
Rotational constants A, B, C (GHz): 2.46347, 1.24108, 1.0761
Dipole moment mu (Debye): 4.4812
Isotropic polarizability alpha (Bohr^3): 61.7
HOMO energy (Hartree): -0.2861
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1153.8545
Zero-point vibrational energy (Hartree): 0.112004
Internal energy at 0 K (Hartree): -491.132907
Internal energy at 298.15 K (Hartree): -491.123794
Enthalpy at 298.15 K (Hartree): -491.12285
Free energy at 298.15 K (Hartree): -491.167598
Heat capacity at 298.15 K (cal/mol K): 32.327
Atomization energy at 0 K (kcal/mol): -1495.179499498
Atomization energy at 298.15 K (kcal/mol): -1502.791811177
Atomization enthalpy at 298.15 K (kcal/mol): -1511.088735175
Atomization free energy at 298.15 K (kcal/mol): -1393.307178402