Molecule SMILES: CNC(=O)OCCC#N
Rotational constants A, B, C (GHz): 7.48515, 0.58146, 0.54505
Dipole moment mu (Debye): 5.6768
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1935.8547
Zero-point vibrational energy (Hartree): 0.134649
Internal energy at 0 K (Hartree): -455.202302
Internal energy at 298.15 K (Hartree): -455.191949
Enthalpy at 298.15 K (Hartree): -455.191005
Free energy at 298.15 K (Hartree): -455.240244
Heat capacity at 298.15 K (cal/mol K): 33.842
Atomization energy at 0 K (kcal/mol): -1675.058719402
Atomization energy at 298.15 K (kcal/mol): -1683.670652918
Atomization enthalpy at 298.15 K (kcal/mol): -1693.153568926
Atomization free energy at 298.15 K (kcal/mol): -1562.111491965