Molecule SMILES: C1CC(C1)C#N
Rotational constants A, B, C (GHz): 9.7226, 2.37649, 2.09674
Dipole moment mu (Debye): 4.1766
Isotropic polarizability alpha (Bohr^3): 54.24
HOMO energy (Hartree): -0.3085
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.3367
Electronic spatial extent r2 (Bohr^2): 599.6434
Zero-point vibrational energy (Hartree): 0.109648
Internal energy at 0 K (Hartree): -249.362379
Internal energy at 298.15 K (Hartree): -249.35669
Enthalpy at 298.15 K (Hartree): -249.355746
Free energy at 298.15 K (Hartree): -249.391553
Heat capacity at 298.15 K (cal/mol K): 20.406
Atomization energy at 0 K (kcal/mol): -1281.842127223
Atomization energy at 298.15 K (kcal/mol): -1289.826551739
Atomization enthalpy at 298.15 K (kcal/mol): -1296.939366254
Atomization free energy at 298.15 K (kcal/mol): -1198.279891238