Molecule SMILES: CC12CN1C1CC21C#N
Rotational constants A, B, C (GHz): 2.75654, 1.6676, 1.20221
Dipole moment mu (Debye): 3.692
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1032.6136
Zero-point vibrational energy (Hartree): 0.135774
Internal energy at 0 K (Hartree): -380.805149
Internal energy at 298.15 K (Hartree): -380.797241
Enthalpy at 298.15 K (Hartree): -380.796297
Free energy at 298.15 K (Hartree): -380.837286
Heat capacity at 298.15 K (cal/mol K): 30.796
Atomization energy at 0 K (kcal/mol): -1699.193343051
Atomization energy at 298.15 K (kcal/mol): -1709.34079109
Atomization enthalpy at 298.15 K (kcal/mol): -1718.823707098
Atomization free energy at 298.15 K (kcal/mol): -1583.115473213