Molecule SMILES: CN1CC2(CN2)C1C#N
Rotational constants A, B, C (GHz): 1.99566, 1.69327, 1.02577
Dipole moment mu (Debye): 5.7656
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1181.8846
Zero-point vibrational energy (Hartree): 0.147412
Internal energy at 0 K (Hartree): -398.080641
Internal energy at 298.15 K (Hartree): -398.071912
Enthalpy at 298.15 K (Hartree): -398.070968
Free energy at 298.15 K (Hartree): -398.114256
Heat capacity at 298.15 K (cal/mol K): 32.098
Atomization energy at 0 K (kcal/mol): -1723.120261221
Atomization energy at 298.15 K (kcal/mol): -1733.640449606
Atomization enthalpy at 298.15 K (kcal/mol): -1743.716361619
Atomization free energy at 298.15 K (kcal/mol): -1600.97626188