Molecule SMILES: C1CC1N=C2CN=CN2
Rotational constants A, B, C (GHz): 5.6265, 0.85214, 0.78991
Dipole moment mu (Debye): 3.0795
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1455.0214
Zero-point vibrational energy (Hartree): 0.148634
Internal energy at 0 K (Hartree): -398.13378
Internal energy at 298.15 K (Hartree): -398.125371
Enthalpy at 298.15 K (Hartree): -398.124427
Free energy at 298.15 K (Hartree): -398.168209
Heat capacity at 298.15 K (cal/mol K): 30.872
Atomization energy at 0 K (kcal/mol): -1756.465461972
Atomization energy at 298.15 K (kcal/mol): -1767.186453237
Atomization enthalpy at 298.15 K (kcal/mol): -1777.26236525
Atomization free energy at 298.15 K (kcal/mol): -1634.832254957