Molecule SMILES: COC12C3C1N1CC3C21
Rotational constants A, B, C (GHz): 4.37628, 1.37237, 1.3043
Dipole moment mu (Debye): 0.4358
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1024.543
Zero-point vibrational energy (Hartree): 0.148334
Internal energy at 0 K (Hartree): -401.833607
Internal energy at 298.15 K (Hartree): -401.826443
Enthalpy at 298.15 K (Hartree): -401.825499
Free energy at 298.15 K (Hartree): -401.865281
Heat capacity at 298.15 K (cal/mol K): 28.418
Atomization energy at 0 K (kcal/mol): -1728.979312754
Atomization energy at 298.15 K (kcal/mol): -1740.482180233
Atomization enthalpy at 298.15 K (kcal/mol): -1750.558092246
Atomization free energy at 298.15 K (kcal/mol): -1605.9775086101