Molecule SMILES: C1C(=CC(=O)OCO1)N
Rotational constants A, B, C (GHz): 2.40428, 1.63544, 1.05929
Dipole moment mu (Debye): 5.9161
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1090.7627
Zero-point vibrational energy (Hartree): 0.125682
Internal energy at 0 K (Hartree): -475.050884
Internal energy at 298.15 K (Hartree): -475.042839
Enthalpy at 298.15 K (Hartree): -475.041895
Free energy at 298.15 K (Hartree): -475.083529
Heat capacity at 298.15 K (cal/mol K): 30.298
Atomization energy at 0 K (kcal/mol): -1592.313500135
Atomization energy at 298.15 K (kcal/mol): -1601.485171679
Atomization enthalpy at 298.15 K (kcal/mol): -1610.375091682
Atomization free energy at 298.15 K (kcal/mol): -1482.779921658