Molecule SMILES: CCN=C1OC=CC=N1
Rotational constants A, B, C (GHz): 4.07583, 1.11037, 0.93858
Dipole moment mu (Debye): 4.1324
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0638
HOMO-LUMO gap (Hartree): 0.1622
Electronic spatial extent r2 (Bohr^2): 1264.801
Zero-point vibrational energy (Hartree): 0.136355
Internal energy at 0 K (Hartree): -418.029283
Internal energy at 298.15 K (Hartree): -418.020985
Enthalpy at 298.15 K (Hartree): -418.020041
Free energy at 298.15 K (Hartree): -418.063403
Heat capacity at 298.15 K (cal/mol K): 30.211
Atomization energy at 0 K (kcal/mol): -1703.1635924941
Atomization energy at 298.15 K (kcal/mol): -1713.065684514
Atomization enthalpy at 298.15 K (kcal/mol): -1722.548600522
Atomization free energy at 298.15 K (kcal/mol): -1588.074049331