Molecule SMILES: COC12CN3C(C13)C2C
Rotational constants A, B, C (GHz): 2.49954, 1.67105, 1.29967
Dipole moment mu (Debye): 2.0193
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1062.6964
Zero-point vibrational energy (Hartree): 0.170269
Internal energy at 0 K (Hartree): -403.06878
Internal energy at 298.15 K (Hartree): -403.06022
Enthalpy at 298.15 K (Hartree): -403.059275
Free energy at 298.15 K (Hartree): -403.102081
Heat capacity at 298.15 K (cal/mol K): 32.628
Atomization energy at 0 K (kcal/mol): -1876.209866897
Atomization energy at 298.15 K (kcal/mol): -1888.6138373
Atomization enthalpy at 298.15 K (kcal/mol): -1899.875113814
Atomization free energy at 298.15 K (kcal/mol): -1740.8580581241