Molecule SMILES: CC1(CC1)C#N
Rotational constants A, B, C (GHz): 5.6186, 3.15251, 2.43943
Dipole moment mu (Debye): 4.1425
Isotropic polarizability alpha (Bohr^3): 54.31
HOMO energy (Hartree): -0.2853
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 559.2985
Zero-point vibrational energy (Hartree): 0.108158
Internal energy at 0 K (Hartree): -249.363808
Internal energy at 298.15 K (Hartree): -249.357626
Enthalpy at 298.15 K (Hartree): -249.356681
Free energy at 298.15 K (Hartree): -249.393152
Heat capacity at 298.15 K (cal/mol K): 22.416
Atomization energy at 0 K (kcal/mol): -1282.738837584
Atomization energy at 298.15 K (kcal/mol): -1290.413900163
Atomization enthalpy at 298.15 K (kcal/mol): -1297.526087169
Atomization free energy at 298.15 K (kcal/mol): -1199.283278129