Molecule SMILES: c1coc(=NC2CC2)o1
Rotational constants A, B, C (GHz): 4.53169, 1.14869, 0.98849
Dipole moment mu (Debye): 3.032
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1179.9971
Zero-point vibrational energy (Hartree): 0.124691
Internal energy at 0 K (Hartree): -437.871419
Internal energy at 298.15 K (Hartree): -437.863845
Enthalpy at 298.15 K (Hartree): -437.862901
Free energy at 298.15 K (Hartree): -437.904016
Heat capacity at 298.15 K (cal/mol K): 28.628
Atomization energy at 0 K (kcal/mol): -1616.373450213
Atomization energy at 298.15 K (kcal/mol): -1625.8413060051
Atomization enthalpy at 298.15 K (kcal/mol): -1634.731226008
Atomization free energy at 298.15 K (kcal/mol): -1507.065774976