Molecule SMILES: CC12COC=NCC1O2
Rotational constants A, B, C (GHz): 2.59043, 1.70249, 1.2414
Dipole moment mu (Debye): 1.3725
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1032.4918
Zero-point vibrational energy (Hartree): 0.148458
Internal energy at 0 K (Hartree): -439.069855
Internal energy at 298.15 K (Hartree): -439.061902
Enthalpy at 298.15 K (Hartree): -439.060957
Free energy at 298.15 K (Hartree): -439.102112
Heat capacity at 298.15 K (cal/mol K): 30.565
Atomization energy at 0 K (kcal/mol): -1740.5512062231
Atomization energy at 298.15 K (kcal/mol): -1751.558341592
Atomization enthalpy at 298.15 K (kcal/mol): -1761.633626096
Atomization free energy at 298.15 K (kcal/mol): -1617.659216154