Molecule SMILES: CC1N=CNC1C#N
Rotational constants A, B, C (GHz): 3.01749, 2.13209, 1.46277
Dipole moment mu (Debye): 2.773
Isotropic polarizability alpha (Bohr^3): 65.58
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 854.4623
Zero-point vibrational energy (Hartree): 0.120609
Internal energy at 0 K (Hartree): -358.86797
Internal energy at 298.15 K (Hartree): -358.860597
Enthalpy at 298.15 K (Hartree): -358.859652
Free energy at 298.15 K (Hartree): -358.899786
Heat capacity at 298.15 K (cal/mol K): 26.928
Atomization energy at 0 K (kcal/mol): -1493.857965544
Atomization energy at 298.15 K (kcal/mol): -1502.562770392
Atomization enthalpy at 298.15 K (kcal/mol): -1510.85969439
Atomization free energy at 298.15 K (kcal/mol): -1393.083157689