Molecule SMILES: COC(C)C(=O)C(N)=N
Rotational constants A, B, C (GHz): 2.57819, 1.12441, 0.95613
Dipole moment mu (Debye): 2.9075
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.1819
Electronic spatial extent r2 (Bohr^2): 1318.2618
Zero-point vibrational energy (Hartree): 0.156858
Internal energy at 0 K (Hartree): -456.358451
Internal energy at 298.15 K (Hartree): -456.347997
Enthalpy at 298.15 K (Hartree): -456.347053
Free energy at 298.15 K (Hartree): -456.394169
Heat capacity at 298.15 K (cal/mol K): 37.208
Atomization energy at 0 K (kcal/mol): -1772.7010023291
Atomization energy at 298.15 K (kcal/mol): -1783.026662924
Atomization enthalpy at 298.15 K (kcal/mol): -1793.695570942
Atomization free energy at 298.15 K (kcal/mol): -1644.987233104