Molecule SMILES: CNCC(=O)OC(C)=N
Rotational constants A, B, C (GHz): 3.97061, 0.82307, 0.76334
Dipole moment mu (Debye): 2.3881
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1554.1761
Zero-point vibrational energy (Hartree): 0.156919
Internal energy at 0 K (Hartree): -456.37068
Internal energy at 298.15 K (Hartree): -456.360252
Enthalpy at 298.15 K (Hartree): -456.359308
Free energy at 298.15 K (Hartree): -456.407625
Heat capacity at 298.15 K (cal/mol K): 35.831
Atomization energy at 0 K (kcal/mol): -1780.37480989
Atomization energy at 298.15 K (kcal/mol): -1790.716785719
Atomization enthalpy at 298.15 K (kcal/mol): -1801.385693737
Atomization free energy at 298.15 K (kcal/mol): -1653.430994208