Molecule SMILES: OC12CC1N1N=NC=C21
Rotational constants A, B, C (GHz): 4.10483, 1.49094, 1.25108
Dipole moment mu (Debye): 4.2778
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 952.1219
Zero-point vibrational energy (Hartree): 0.102287
Internal energy at 0 K (Hartree): -432.780383
Internal energy at 298.15 K (Hartree): -432.773803
Enthalpy at 298.15 K (Hartree): -432.772859
Free energy at 298.15 K (Hartree): -432.811255
Heat capacity at 298.15 K (cal/mol K): 25.886
Atomization energy at 0 K (kcal/mol): -1398.715050964
Atomization energy at 298.15 K (kcal/mol): -1407.028917705
Atomization enthalpy at 298.15 K (kcal/mol): -1414.732845698
Atomization free energy at 298.15 K (kcal/mol): -1301.335694308