Molecule SMILES: CC1OCC2=NNN=C12
Rotational constants A, B, C (GHz): 3.16547, 1.61965, 1.13914
Dipole moment mu (Debye): 0.8703
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1033.3008
Zero-point vibrational energy (Hartree): 0.127071
Internal energy at 0 K (Hartree): -434.062447
Internal energy at 298.15 K (Hartree): -434.055075
Enthalpy at 298.15 K (Hartree): -434.05413
Free energy at 298.15 K (Hartree): -434.09466
Heat capacity at 298.15 K (cal/mol K): 27.516
Atomization energy at 0 K (kcal/mol): -1575.3701296261
Atomization energy at 298.15 K (kcal/mol): -1584.964114727
Atomization enthalpy at 298.15 K (kcal/mol): -1593.853407221
Atomization free energy at 298.15 K (kcal/mol): -1465.4613007671