Molecule SMILES: CC1CCC(NC1)C#N
Rotational constants A, B, C (GHz): 4.23834, 0.93915, 0.81088
Dipole moment mu (Debye): 4.6182
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1431.0479
Zero-point vibrational energy (Hartree): 0.184772
Internal energy at 0 K (Hartree): -383.299665
Internal energy at 298.15 K (Hartree): -383.290811
Enthalpy at 298.15 K (Hartree): -383.289867
Free energy at 298.15 K (Hartree): -383.333012
Heat capacity at 298.15 K (cal/mol K): 34.042
Atomization energy at 0 K (kcal/mol): -2008.821343867
Atomization energy at 298.15 K (kcal/mol): -2021.9293793681
Atomization enthalpy at 298.15 K (kcal/mol): -2033.784279396
Atomization free energy at 298.15 K (kcal/mol): -1866.7608363751