Molecule SMILES: C(C1CN1)N1C=NN=C1
Rotational constants A, B, C (GHz): 5.37972, 0.94802, 0.83427
Dipole moment mu (Debye): 6.568
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1332.8858
Zero-point vibrational energy (Hartree): 0.138838
Internal energy at 0 K (Hartree): -414.164733
Internal energy at 298.15 K (Hartree): -414.157018
Enthalpy at 298.15 K (Hartree): -414.156074
Free energy at 298.15 K (Hartree): -414.198245
Heat capacity at 298.15 K (cal/mol K): 28.081
Atomization energy at 0 K (kcal/mol): -1627.284576705
Atomization energy at 298.15 K (kcal/mol): -1637.551878963
Atomization enthalpy at 298.15 K (kcal/mol): -1647.034794971
Atomization free energy at 298.15 K (kcal/mol): -1511.453317904