Molecule SMILES: CC12COC1(C)C(=O)N2
Rotational constants A, B, C (GHz): 2.24546, 1.64187, 1.45453
Dipole moment mu (Debye): 4.4504
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1023.9079
Zero-point vibrational energy (Hartree): 0.146156
Internal energy at 0 K (Hartree): -439.092735
Internal energy at 298.15 K (Hartree): -439.083979
Enthalpy at 298.15 K (Hartree): -439.083034
Free energy at 298.15 K (Hartree): -439.125678
Heat capacity at 298.15 K (cal/mol K): 32.944
Atomization energy at 0 K (kcal/mol): -1754.9086121431
Atomization energy at 298.15 K (kcal/mol): -1765.411857785
Atomization enthalpy at 298.15 K (kcal/mol): -1775.487142289
Atomization free energy at 298.15 K (kcal/mol): -1632.447093248