Molecule SMILES: CC12COC1(CO)CN2
Rotational constants A, B, C (GHz): 2.5716, 1.33016, 1.30101
Dipole moment mu (Debye): 2.7296
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1119.7478
Zero-point vibrational energy (Hartree): 0.170493
Internal energy at 0 K (Hartree): -440.235294
Internal energy at 298.15 K (Hartree): -440.2263
Enthalpy at 298.15 K (Hartree): -440.225356
Free energy at 298.15 K (Hartree): -440.268951
Heat capacity at 298.15 K (cal/mol K): 34.071
Atomization energy at 0 K (kcal/mol): -1844.0230477601
Atomization energy at 298.15 K (kcal/mol): -1856.154051748
Atomization enthalpy at 298.15 K (kcal/mol): -1867.415955771
Atomization free energy at 298.15 K (kcal/mol): -1708.638608519