Molecule SMILES: CC12COC1=NCCO2
Rotational constants A, B, C (GHz): 2.53608, 1.80328, 1.41303
Dipole moment mu (Debye): 2.4863
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 981.2045
Zero-point vibrational energy (Hartree): 0.148611
Internal energy at 0 K (Hartree): -439.069863
Internal energy at 298.15 K (Hartree): -439.062089
Enthalpy at 298.15 K (Hartree): -439.061145
Free energy at 298.15 K (Hartree): -439.101886
Heat capacity at 298.15 K (cal/mol K): 30.128
Atomization energy at 0 K (kcal/mol): -1740.556226295
Atomization energy at 298.15 K (kcal/mol): -1751.675685775
Atomization enthalpy at 298.15 K (kcal/mol): -1761.751597788
Atomization free energy at 298.15 K (kcal/mol): -1617.51739912