Molecule SMILES: COc1coc(c1O)N
Rotational constants A, B, C (GHz): 3.2735, 1.24177, 0.90741
Dipole moment mu (Debye): 1.9641
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.1746
LUMO energy (Hartree): 0.0441
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1234.2551
Zero-point vibrational energy (Hartree): 0.12315
Internal energy at 0 K (Hartree): -475.021259
Internal energy at 298.15 K (Hartree): -475.011865
Enthalpy at 298.15 K (Hartree): -475.010921
Free energy at 298.15 K (Hartree): -475.05542
Heat capacity at 298.15 K (cal/mol K): 33.474
Atomization energy at 0 K (kcal/mol): -1573.7235460101
Atomization energy at 298.15 K (kcal/mol): -1582.048707913
Atomization enthalpy at 298.15 K (kcal/mol): -1590.938627916
Atomization free energy at 298.15 K (kcal/mol): -1465.1412711771