Molecule SMILES: CC1OC(N)=NC1(C)C
Rotational constants A, B, C (GHz): 2.31664, 1.47794, 1.14492
Dipole moment mu (Debye): 1.5034
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1185.6874
Zero-point vibrational energy (Hartree): 0.182056
Internal energy at 0 K (Hartree): -420.45103
Internal energy at 298.15 K (Hartree): -420.44141
Enthalpy at 298.15 K (Hartree): -420.440466
Free energy at 298.15 K (Hartree): -420.484772
Heat capacity at 298.15 K (cal/mol K): 37.166
Atomization energy at 0 K (kcal/mol): -1967.128390889
Atomization energy at 298.15 K (kcal/mol): -1979.755126987
Atomization enthalpy at 298.15 K (kcal/mol): -1991.610027015
Atomization free energy at 298.15 K (kcal/mol): -1825.0597257801