Molecule SMILES: CC1=NC2CCN=C2N1
Rotational constants A, B, C (GHz): 4.33557, 1.28087, 1.04869
Dipole moment mu (Debye): 1.7419
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1152.516
Zero-point vibrational energy (Hartree): 0.15071
Internal energy at 0 K (Hartree): -398.166257
Internal energy at 298.15 K (Hartree): -398.158733
Enthalpy at 298.15 K (Hartree): -398.157789
Free energy at 298.15 K (Hartree): -398.198106
Heat capacity at 298.15 K (cal/mol K): 29.404
Atomization energy at 0 K (kcal/mol): -1776.845071765
Atomization energy at 298.15 K (kcal/mol): -1788.121408495
Atomization enthalpy at 298.15 K (kcal/mol): -1798.197320508
Atomization free energy at 298.15 K (kcal/mol): -1653.59289153