Molecule SMILES: CC1C2OC(=N)C(=O)C12
Rotational constants A, B, C (GHz): 2.4643, 1.64376, 1.36389
Dipole moment mu (Debye): 4.8087
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0668
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 998.877
Zero-point vibrational energy (Hartree): 0.124476
Internal energy at 0 K (Hartree): -437.897994
Internal energy at 298.15 K (Hartree): -437.890219
Enthalpy at 298.15 K (Hartree): -437.889275
Free energy at 298.15 K (Hartree): -437.930416
Heat capacity at 298.15 K (cal/mol K): 29.371
Atomization energy at 0 K (kcal/mol): -1633.049501888
Atomization energy at 298.15 K (kcal/mol): -1642.391228371
Atomization enthalpy at 298.15 K (kcal/mol): -1651.281148374
Atomization free energy at 298.15 K (kcal/mol): -1523.632012576