Molecule SMILES: OC1COC2=NNC=C12
Rotational constants A, B, C (GHz): 3.1752, 1.61505, 1.15867
Dipole moment mu (Debye): 3.5148
Isotropic polarizability alpha (Bohr^3): 67.25
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1004.8678
Zero-point vibrational energy (Hartree): 0.115407
Internal energy at 0 K (Hartree): -453.945634
Internal energy at 298.15 K (Hartree): -453.938428
Enthalpy at 298.15 K (Hartree): -453.937484
Free energy at 298.15 K (Hartree): -453.977468
Heat capacity at 298.15 K (cal/mol K): 27.459
Atomization energy at 0 K (kcal/mol): -1514.339859304
Atomization energy at 298.15 K (kcal/mol): -1523.149458155
Atomization enthalpy at 298.15 K (kcal/mol): -1531.446382153
Atomization free energy at 298.15 K (kcal/mol): -1410.930768667