Molecule SMILES: C1CC2N=CNC2=N1
Rotational constants A, B, C (GHz): 4.57556, 2.18618, 1.57076
Dipole moment mu (Debye): 1.1695
Isotropic polarizability alpha (Bohr^3): 66.13
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 780.1599
Zero-point vibrational energy (Hartree): 0.123227
Internal energy at 0 K (Hartree): -358.864717
Internal energy at 298.15 K (Hartree): -358.858851
Enthalpy at 298.15 K (Hartree): -358.857907
Free energy at 298.15 K (Hartree): -358.894504
Heat capacity at 298.15 K (cal/mol K): 23.352
Atomization energy at 0 K (kcal/mol): -1491.816678767
Atomization energy at 298.15 K (kcal/mol): -1501.4671396781
Atomization enthalpy at 298.15 K (kcal/mol): -1509.764691185
Atomization free energy at 298.15 K (kcal/mol): -1389.768655151