Molecule SMILES: C1CCC(C1)(C#N)N
Rotational constants A, B, C (GHz): 2.7443, 1.90006, 1.61646
Dipole moment mu (Debye): 2.8433
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 901.9288
Zero-point vibrational energy (Hartree): 0.156072
Internal energy at 0 K (Hartree): -344.01249
Internal energy at 298.15 K (Hartree): -344.004427
Enthalpy at 298.15 K (Hartree): -344.003483
Free energy at 298.15 K (Hartree): -344.045219
Heat capacity at 298.15 K (cal/mol K): 29.981
Atomization energy at 0 K (kcal/mol): -1732.807117654
Atomization energy at 298.15 K (kcal/mol): -1743.7452270331
Atomization enthalpy at 298.15 K (kcal/mol): -1753.821766555
Atomization free energy at 298.15 K (kcal/mol): -1612.856889777