Molecule SMILES: N=COC1C2CCOC12
Rotational constants A, B, C (GHz): 3.17545, 1.18846, 1.12289
Dipole moment mu (Debye): 4.0216
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1158.352
Zero-point vibrational energy (Hartree): 0.148504
Internal energy at 0 K (Hartree): -439.057084
Internal energy at 298.15 K (Hartree): -439.048913
Enthalpy at 298.15 K (Hartree): -439.047968
Free energy at 298.15 K (Hartree): -439.090895
Heat capacity at 298.15 K (cal/mol K): 29.869
Atomization energy at 0 K (kcal/mol): -1732.537288784
Atomization energy at 298.15 K (kcal/mol): -1743.407627191
Atomization enthalpy at 298.15 K (kcal/mol): -1753.482911695
Atomization free energy at 298.15 K (kcal/mol): -1610.620447701