Molecule SMILES: CC1=NC(N)=COC1=N
Rotational constants A, B, C (GHz): 2.98802, 1.46677, 0.99089
Dipole moment mu (Debye): 2.7846
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.1952
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.1388
Electronic spatial extent r2 (Bohr^2): 1148.5748
Zero-point vibrational energy (Hartree): 0.124678
Internal energy at 0 K (Hartree): -434.09474
Internal energy at 298.15 K (Hartree): -434.086383
Enthalpy at 298.15 K (Hartree): -434.085439
Free energy at 298.15 K (Hartree): -434.127539
Heat capacity at 298.15 K (cal/mol K): 31.635
Atomization energy at 0 K (kcal/mol): -1595.634277763
Atomization energy at 298.15 K (kcal/mol): -1604.610166499
Atomization enthalpy at 298.15 K (kcal/mol): -1613.500086502
Atomization free energy at 298.15 K (kcal/mol): -1486.093169178