Molecule SMILES: O=C1CCC(CN1)C#N
Rotational constants A, B, C (GHz): 4.53819, 0.98116, 0.83505
Dipole moment mu (Debye): 0.7142
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1303.8065
Zero-point vibrational energy (Hartree): 0.138614
Internal energy at 0 K (Hartree): -418.072361
Internal energy at 298.15 K (Hartree): -418.064216
Enthalpy at 298.15 K (Hartree): -418.063272
Free energy at 298.15 K (Hartree): -418.105482
Heat capacity at 298.15 K (cal/mol K): 30.173
Atomization energy at 0 K (kcal/mol): -1730.1954251961
Atomization energy at 298.15 K (kcal/mol): -1740.193526093
Atomization enthalpy at 298.15 K (kcal/mol): -1749.676442101
Atomization free energy at 298.15 K (kcal/mol): -1614.479000542