Molecule SMILES: COC12CC3C1N3C2=N
Rotational constants A, B, C (GHz): 2.75511, 1.75017, 1.32588
Dipole moment mu (Debye): 2.2696
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 988.2664
Zero-point vibrational energy (Hartree): 0.135863
Internal energy at 0 K (Hartree): -417.928186
Internal energy at 298.15 K (Hartree): -417.920369
Enthalpy at 298.15 K (Hartree): -417.919425
Free energy at 298.15 K (Hartree): -417.960575
Heat capacity at 298.15 K (cal/mol K): 29.742
Atomization energy at 0 K (kcal/mol): -1639.7243151211
Atomization energy at 298.15 K (kcal/mol): -1649.92823897
Atomization enthalpy at 298.15 K (kcal/mol): -1659.411154978
Atomization free energy at 298.15 K (kcal/mol): -1523.548553879