Molecule SMILES: CC1(CN=CN1)C#N
Rotational constants A, B, C (GHz): 3.7699, 1.66702, 1.58909
Dipole moment mu (Debye): 3.8381
Isotropic polarizability alpha (Bohr^3): 65.73
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 856.1798
Zero-point vibrational energy (Hartree): 0.120157
Internal energy at 0 K (Hartree): -358.868128
Internal energy at 298.15 K (Hartree): -358.860752
Enthalpy at 298.15 K (Hartree): -358.859808
Free energy at 298.15 K (Hartree): -358.899614
Heat capacity at 298.15 K (cal/mol K): 27.406
Atomization energy at 0 K (kcal/mol): -1493.957111966
Atomization energy at 298.15 K (kcal/mol): -1502.660034287
Atomization enthalpy at 298.15 K (kcal/mol): -1510.957585794
Atomization free energy at 298.15 K (kcal/mol): -1392.975226141