Molecule SMILES: CCC(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.80254, 1.48934, 1.04551
Dipole moment mu (Debye): 3.9758
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2974
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.3336
Electronic spatial extent r2 (Bohr^2): 1159.7785
Zero-point vibrational energy (Hartree): 0.165135
Internal energy at 0 K (Hartree): -327.937337
Internal energy at 298.15 K (Hartree): -327.928496
Enthalpy at 298.15 K (Hartree): -327.927552
Free energy at 298.15 K (Hartree): -327.971063
Heat capacity at 298.15 K (cal/mol K): 31.971
Atomization energy at 0 K (kcal/mol): -1834.252105121
Atomization energy at 298.15 K (kcal/mol): -1845.591192751
Atomization enthalpy at 298.15 K (kcal/mol): -1856.260728278
Atomization free energy at 298.15 K (kcal/mol): -1708.5501297501