Molecule SMILES: CC1=Cc2c(ocn2)C1
Rotational constants A, B, C (GHz): 5.05551, 1.22687, 0.99948
Dipole moment mu (Debye): 2.3183
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 1147.676
Zero-point vibrational energy (Hartree): 0.125983
Internal energy at 0 K (Hartree): -400.785241
Internal energy at 298.15 K (Hartree): -400.778012
Enthalpy at 298.15 K (Hartree): -400.777068
Free energy at 298.15 K (Hartree): -400.816844
Heat capacity at 298.15 K (cal/mol K): 27.71
Atomization energy at 0 K (kcal/mol): -1698.9718323741
Atomization energy at 298.15 K (kcal/mol): -1708.6568062801
Atomization enthalpy at 298.15 K (kcal/mol): -1717.546726283
Atomization free energy at 298.15 K (kcal/mol): -1589.2964368631