Molecule SMILES: CCC1C(C#N)C1(C)C
Rotational constants A, B, C (GHz): 1.85768, 1.37974, 1.01508
Dipole moment mu (Debye): 4.2022
Isotropic polarizability alpha (Bohr^3): 87.64
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1329.4462
Zero-point vibrational energy (Hartree): 0.192327
Internal energy at 0 K (Hartree): -367.235713
Internal energy at 298.15 K (Hartree): -367.225198
Enthalpy at 298.15 K (Hartree): -367.224254
Free energy at 298.15 K (Hartree): -367.270997
Heat capacity at 298.15 K (cal/mol K): 38.491
Atomization energy at 0 K (kcal/mol): -2117.295059643
Atomization energy at 298.15 K (kcal/mol): -2130.249982948
Atomization enthalpy at 298.15 K (kcal/mol): -2142.697878981
Atomization free energy at 298.15 K (kcal/mol): -1970.0726631171