Molecule SMILES: OC12C3C1C1=NC2C3O1
Rotational constants A, B, C (GHz): 3.62173, 1.95042, 1.68431
Dipole moment mu (Debye): 2.6592
Isotropic polarizability alpha (Bohr^3): 63.28
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): -0.0709
HOMO-LUMO gap (Hartree): 0.1377
Electronic spatial extent r2 (Bohr^2): 790.127
Zero-point vibrational energy (Hartree): 0.098599
Internal energy at 0 K (Hartree): -436.503053
Internal energy at 298.15 K (Hartree): -436.496631
Enthalpy at 298.15 K (Hartree): -436.495687
Free energy at 298.15 K (Hartree): -436.533187
Heat capacity at 298.15 K (cal/mol K): 27.174
Atomization energy at 0 K (kcal/mol): -1385.5630898331
Atomization energy at 298.15 K (kcal/mol): -1393.976730505
Atomization enthalpy at 298.15 K (kcal/mol): -1401.680658498
Atomization free energy at 298.15 K (kcal/mol): -1288.0808217011