Molecule SMILES: CN=CNC(=O)OC
Rotational constants A, B, C (GHz): 7.59548, 0.93682, 0.84272
Dipole moment mu (Debye): 3.4361
Isotropic polarizability alpha (Bohr^3): 68.21
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1351.762
Zero-point vibrational energy (Hartree): 0.12886
Internal energy at 0 K (Hartree): -417.093862
Internal energy at 298.15 K (Hartree): -417.084561
Enthalpy at 298.15 K (Hartree): -417.083617
Free energy at 298.15 K (Hartree): -417.128754
Heat capacity at 298.15 K (cal/mol K): 30.773
Atomization energy at 0 K (kcal/mol): -1510.85969439
Atomization energy at 298.15 K (kcal/mol): -1519.242587121
Atomization enthalpy at 298.15 K (kcal/mol): -1528.133134633
Atomization free energy at 298.15 K (kcal/mol): -1405.125682908