Molecule SMILES: CC1CCC(C#N)N1C
Rotational constants A, B, C (GHz): 2.75719, 1.26154, 0.94653
Dipole moment mu (Debye): 4.3602
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1284.2407
Zero-point vibrational energy (Hartree): 0.183261
Internal energy at 0 K (Hartree): -383.293326
Internal energy at 298.15 K (Hartree): -383.283931
Enthalpy at 298.15 K (Hartree): -383.282986
Free energy at 298.15 K (Hartree): -383.3279
Heat capacity at 298.15 K (cal/mol K): 34.721
Atomization energy at 0 K (kcal/mol): -2004.843564316
Atomization energy at 298.15 K (kcal/mol): -2017.6121174481
Atomization enthalpy at 298.15 K (kcal/mol): -2029.466389967
Atomization free energy at 298.15 K (kcal/mol): -1863.5530103671