Molecule SMILES: CC12COC1C(CO)N2
Rotational constants A, B, C (GHz): 3.03157, 1.23816, 1.05101
Dipole moment mu (Debye): 1.0683
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1210.1701
Zero-point vibrational energy (Hartree): 0.170407
Internal energy at 0 K (Hartree): -440.231889
Internal energy at 298.15 K (Hartree): -440.222871
Enthalpy at 298.15 K (Hartree): -440.221927
Free energy at 298.15 K (Hartree): -440.265676
Heat capacity at 298.15 K (cal/mol K): 33.88
Atomization energy at 0 K (kcal/mol): -1841.8863796151
Atomization energy at 298.15 K (kcal/mol): -1854.002323387
Atomization enthalpy at 298.15 K (kcal/mol): -1865.26422741
Atomization free energy at 298.15 K (kcal/mol): -1706.583516544