Molecule SMILES: C1N2C3C4C5OC13C2C45
Rotational constants A, B, C (GHz): 3.64015, 2.21764, 1.93793
Dipole moment mu (Debye): 0.8626
Isotropic polarizability alpha (Bohr^3): 69.48
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 756.3557
Zero-point vibrational energy (Hartree): 0.127862
Internal energy at 0 K (Hartree): -400.633052
Internal energy at 298.15 K (Hartree): -400.627892
Enthalpy at 298.15 K (Hartree): -400.626948
Free energy at 298.15 K (Hartree): -400.662186
Heat capacity at 298.15 K (cal/mol K): 23.434
Atomization energy at 0 K (kcal/mol): -1603.471865173
Atomization energy at 298.15 K (kcal/mol): -1614.4551552
Atomization enthalpy at 298.15 K (kcal/mol): -1623.345075203
Atomization free energy at 298.15 K (kcal/mol): -1492.247149941