Molecule SMILES: NC(CC1CCC1)C#N
Rotational constants A, B, C (GHz): 4.19872, 0.77825, 0.68911
Dipole moment mu (Debye): 2.9417
Isotropic polarizability alpha (Bohr^3): 83.99
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1635.0266
Zero-point vibrational energy (Hartree): 0.183506
Internal energy at 0 K (Hartree): -383.269789
Internal energy at 298.15 K (Hartree): -383.260194
Enthalpy at 298.15 K (Hartree): -383.25925
Free energy at 298.15 K (Hartree): -383.305003
Heat capacity at 298.15 K (cal/mol K): 35.217
Atomization energy at 0 K (kcal/mol): -1990.073884983
Atomization energy at 298.15 K (kcal/mol): -2002.7169363151
Atomization enthalpy at 298.15 K (kcal/mol): -2014.571836343
Atomization free energy at 298.15 K (kcal/mol): -1849.184936794