Molecule SMILES: COC1=CNC(=N)C=N1
Rotational constants A, B, C (GHz): 4.95187, 1.0667, 0.88251
Dipole moment mu (Debye): 1.8286
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.1841
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.1277
Electronic spatial extent r2 (Bohr^2): 1267.4581
Zero-point vibrational energy (Hartree): 0.125785
Internal energy at 0 K (Hartree): -434.086738
Internal energy at 298.15 K (Hartree): -434.078621
Enthalpy at 298.15 K (Hartree): -434.077677
Free energy at 298.15 K (Hartree): -434.120073
Heat capacity at 298.15 K (cal/mol K): 29.973
Atomization energy at 0 K (kcal/mol): -1590.6129507451
Atomization energy at 298.15 K (kcal/mol): -1599.7394416411
Atomization enthalpy at 298.15 K (kcal/mol): -1608.629361644
Atomization free energy at 298.15 K (kcal/mol): -1481.408186984