Molecule SMILES: COC1=NNC(=N)C=C1
Rotational constants A, B, C (GHz): 4.86805, 1.07409, 0.88483
Dipole moment mu (Debye): 2.788
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.1999
LUMO energy (Hartree): -0.048
HOMO-LUMO gap (Hartree): 0.1519
Electronic spatial extent r2 (Bohr^2): 1264.658
Zero-point vibrational energy (Hartree): 0.125945
Internal energy at 0 K (Hartree): -434.074565
Internal energy at 298.15 K (Hartree): -434.06655
Enthalpy at 298.15 K (Hartree): -434.065606
Free energy at 298.15 K (Hartree): -434.107233
Heat capacity at 298.15 K (cal/mol K): 30.049
Atomization energy at 0 K (kcal/mol): -1582.974283688
Atomization energy at 298.15 K (kcal/mol): -1592.164780502
Atomization enthalpy at 298.15 K (kcal/mol): -1601.054700505
Atomization free energy at 298.15 K (kcal/mol): -1473.350971424