Molecule SMILES: CCOC(C#N)C(N)=O
Rotational constants A, B, C (GHz): 2.24193, 1.15228, 0.82177
Dipole moment mu (Debye): 5.8027
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1393.4067
Zero-point vibrational energy (Hartree): 0.133688
Internal energy at 0 K (Hartree): -455.180084
Internal energy at 298.15 K (Hartree): -455.169845
Enthalpy at 298.15 K (Hartree): -455.1689
Free energy at 298.15 K (Hartree): -455.21681
Heat capacity at 298.15 K (cal/mol K): 35.052
Atomization energy at 0 K (kcal/mol): -1661.1167244401
Atomization energy at 298.15 K (kcal/mol): -1669.800193982
Atomization enthalpy at 298.15 K (kcal/mol): -1679.282482481
Atomization free energy at 298.15 K (kcal/mol): -1547.4064460591