Molecule SMILES: CC1CN1C(CN)C#N
Rotational constants A, B, C (GHz): 1.95233, 1.43287, 0.95118
Dipole moment mu (Debye): 4.0982
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1288.3949
Zero-point vibrational energy (Hartree): 0.170718
Internal energy at 0 K (Hartree): -399.300788
Internal energy at 298.15 K (Hartree): -399.290926
Enthalpy at 298.15 K (Hartree): -399.289982
Free energy at 298.15 K (Hartree): -399.335596
Heat capacity at 298.15 K (cal/mol K): 36.007
Atomization energy at 0 K (kcal/mol): -1860.92186513
Atomization energy at 298.15 K (kcal/mol): -1872.5081913061
Atomization enthalpy at 298.15 K (kcal/mol): -1883.770095329
Atomization free energy at 298.15 K (kcal/mol): -1726.1555222541