Molecule SMILES: OC12CC1N=CNC2=N
Rotational constants A, B, C (GHz): 2.49927, 2.01226, 1.28078
Dipole moment mu (Debye): 3.6451
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 958.1591
Zero-point vibrational energy (Hartree): 0.12639
Internal energy at 0 K (Hartree): -434.075696
Internal energy at 298.15 K (Hartree): -434.068322
Enthalpy at 298.15 K (Hartree): -434.067378
Free energy at 298.15 K (Hartree): -434.107186
Heat capacity at 298.15 K (cal/mol K): 29.566
Atomization energy at 0 K (kcal/mol): -1583.683996367
Atomization energy at 298.15 K (kcal/mol): -1593.2767264501
Atomization enthalpy at 298.15 K (kcal/mol): -1602.166646453
Atomization free energy at 298.15 K (kcal/mol): -1473.321478501