Molecule SMILES: NC(=O)C(CO)C#N
Rotational constants A, B, C (GHz): 2.63286, 1.76794, 1.10826
Dipole moment mu (Debye): 1.8551
Isotropic polarizability alpha (Bohr^3): 58.64
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1001.9421
Zero-point vibrational energy (Hartree): 0.106337
Internal energy at 0 K (Hartree): -415.899787
Internal energy at 298.15 K (Hartree): -415.891063
Enthalpy at 298.15 K (Hartree): -415.890119
Free energy at 298.15 K (Hartree): -415.933796
Heat capacity at 298.15 K (cal/mol K): 30.231
Atomization energy at 0 K (kcal/mol): -1389.418505129
Atomization energy at 298.15 K (kcal/mol): -1396.386365065
Atomization enthalpy at 298.15 K (kcal/mol): -1404.090920567
Atomization free energy at 298.15 K (kcal/mol): -1296.501364972