Molecule SMILES: CN=C1CC2C(C#N)N12
Rotational constants A, B, C (GHz): 2.58646, 1.45035, 1.14578
Dipole moment mu (Debye): 3.9314
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1101.7338
Zero-point vibrational energy (Hartree): 0.123839
Internal energy at 0 K (Hartree): -396.890842
Internal energy at 298.15 K (Hartree): -396.882572
Enthalpy at 298.15 K (Hartree): -396.881628
Free energy at 298.15 K (Hartree): -396.924003
Heat capacity at 298.15 K (cal/mol K): 30.174
Atomization energy at 0 K (kcal/mol): -1604.3623004441
Atomization energy at 298.15 K (kcal/mol): -1613.393409972
Atomization enthalpy at 298.15 K (kcal/mol): -1622.283329975
Atomization free energy at 298.15 K (kcal/mol): -1495.3043737891