Molecule SMILES: CCC1(CC1)C#N
Rotational constants A, B, C (GHz): 2.99498, 2.68506, 1.70329
Dipole moment mu (Debye): 4.0838
Isotropic polarizability alpha (Bohr^3): 64.99
HOMO energy (Hartree): -0.2842
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 783.5522
Zero-point vibrational energy (Hartree): 0.136606
Internal energy at 0 K (Hartree): -288.652757
Internal energy at 298.15 K (Hartree): -288.645259
Enthalpy at 298.15 K (Hartree): -288.644315
Free energy at 298.15 K (Hartree): -288.684211
Heat capacity at 298.15 K (cal/mol K): 27.292
Atomization energy at 0 K (kcal/mol): -1559.866264763
Atomization energy at 298.15 K (kcal/mol): -1569.3818112391
Atomization enthalpy at 298.15 K (kcal/mol): -1578.27298626
Atomization free energy at 298.15 K (kcal/mol): -1455.236669121