Molecule SMILES: CCN1CC1(C)C#N
Rotational constants A, B, C (GHz): 3.88623, 1.25384, 1.13191
Dipole moment mu (Debye): 4.8483
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1125.3525
Zero-point vibrational energy (Hartree): 0.152338
Internal energy at 0 K (Hartree): -343.973754
Internal energy at 298.15 K (Hartree): -343.964851
Enthalpy at 298.15 K (Hartree): -343.963907
Free energy at 298.15 K (Hartree): -344.007152
Heat capacity at 298.15 K (cal/mol K): 32.119
Atomization energy at 0 K (kcal/mol): -1708.49992903
Atomization energy at 298.15 K (kcal/mol): -1718.9109308491
Atomization enthalpy at 298.15 K (kcal/mol): -1728.987470371
Atomization free energy at 298.15 K (kcal/mol): -1588.969504674