Molecule SMILES: O=C1C2CC(O2)C2CN12
Rotational constants A, B, C (GHz): 2.5397, 2.18509, 1.52042
Dipole moment mu (Debye): 4.0614
Isotropic polarizability alpha (Bohr^3): 67.4
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 876.3518
Zero-point vibrational energy (Hartree): 0.12667
Internal energy at 0 K (Hartree): -437.855381
Internal energy at 298.15 K (Hartree): -437.848942
Enthalpy at 298.15 K (Hartree): -437.847998
Free energy at 298.15 K (Hartree): -437.886029
Heat capacity at 298.15 K (cal/mol K): 26.191
Atomization energy at 0 K (kcal/mol): -1606.3094608711
Atomization energy at 298.15 K (kcal/mol): -1616.4895393781
Atomization enthalpy at 298.15 K (kcal/mol): -1625.379459381
Atomization free energy at 298.15 K (kcal/mol): -1495.7787705931