Molecule SMILES: COC(=O)C12CN(C1)C2
Rotational constants A, B, C (GHz): 3.84348, 1.1024, 0.98991
Dipole moment mu (Debye): 2.1414
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1239.9568
Zero-point vibrational energy (Hartree): 0.147825
Internal energy at 0 K (Hartree): -439.030391
Internal energy at 298.15 K (Hartree): -439.021855
Enthalpy at 298.15 K (Hartree): -439.02091
Free energy at 298.15 K (Hartree): -439.067734
Heat capacity at 298.15 K (cal/mol K): 30.498
Atomization energy at 0 K (kcal/mol): -1715.7871910471
Atomization energy at 298.15 K (kcal/mol): -1726.428488669
Atomization enthalpy at 298.15 K (kcal/mol): -1736.503773173
Atomization free energy at 298.15 K (kcal/mol): -1596.086711752