Molecule SMILES: C1CN=C2CN=CN2C1
Rotational constants A, B, C (GHz): 3.50711, 1.54984, 1.12364
Dipole moment mu (Debye): 3.4713
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1066.034
Zero-point vibrational energy (Hartree): 0.151893
Internal energy at 0 K (Hartree): -398.167262
Internal energy at 298.15 K (Hartree): -398.160087
Enthalpy at 298.15 K (Hartree): -398.159143
Free energy at 298.15 K (Hartree): -398.198953
Heat capacity at 298.15 K (cal/mol K): 27.857
Atomization energy at 0 K (kcal/mol): -1777.47571831
Atomization energy at 298.15 K (kcal/mol): -1788.971055681
Atomization enthalpy at 298.15 K (kcal/mol): -1799.046967694
Atomization free energy at 298.15 K (kcal/mol): -1654.124391653