Molecule SMILES: CC1(CC#N)CN1
Rotational constants A, B, C (GHz): 5.19789, 1.79772, 1.62929
Dipole moment mu (Debye): 4.5745
Isotropic polarizability alpha (Bohr^3): 61.05
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 792.8581
Zero-point vibrational energy (Hartree): 0.125138
Internal energy at 0 K (Hartree): -304.692914
Internal energy at 298.15 K (Hartree): -304.685613
Enthalpy at 298.15 K (Hartree): -304.684669
Free energy at 298.15 K (Hartree): -304.724301
Heat capacity at 298.15 K (cal/mol K): 26.384
Atomization energy at 0 K (kcal/mol): -1436.460972332
Atomization energy at 298.15 K (kcal/mol): -1445.210957828
Atomization enthalpy at 298.15 K (kcal/mol): -1453.509136844
Atomization free energy at 298.15 K (kcal/mol): -1338.1667075541