Molecule SMILES: CC12COC(=N)C1O2
Rotational constants A, B, C (GHz): 4.4153, 1.78916, 1.5038
Dipole moment mu (Debye): 3.6248
Isotropic polarizability alpha (Bohr^3): 62.93
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 851.7546
Zero-point vibrational energy (Hartree): 0.119136
Internal energy at 0 K (Hartree): -399.800711
Internal energy at 298.15 K (Hartree): -399.793717
Enthalpy at 298.15 K (Hartree): -399.792772
Free energy at 298.15 K (Hartree): -399.831749
Heat capacity at 298.15 K (cal/mol K): 26.366
Atomization energy at 0 K (kcal/mol): -1475.851594789
Atomization energy at 298.15 K (kcal/mol): -1484.794225548
Atomization enthalpy at 298.15 K (kcal/mol): -1493.091149546
Atomization free energy at 298.15 K (kcal/mol): -1374.692751426