Molecule SMILES: CC1CN=C2CN=CN12
Rotational constants A, B, C (GHz): 3.02308, 1.64502, 1.17541
Dipole moment mu (Debye): 3.0142
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1054.4704
Zero-point vibrational energy (Hartree): 0.150422
Internal energy at 0 K (Hartree): -398.158907
Internal energy at 298.15 K (Hartree): -398.151233
Enthalpy at 298.15 K (Hartree): -398.150289
Free energy at 298.15 K (Hartree): -398.191554
Heat capacity at 298.15 K (cal/mol K): 28.953
Atomization energy at 0 K (kcal/mol): -1772.232880615
Atomization energy at 298.15 K (kcal/mol): -1783.415090995
Atomization enthalpy at 298.15 K (kcal/mol): -1793.491003008
Atomization free energy at 298.15 K (kcal/mol): -1649.481452562