Molecule SMILES: CN1CCC1C(O)C#N
Rotational constants A, B, C (GHz): 2.54382, 1.30534, 1.03595
Dipole moment mu (Debye): 4.5621
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1204.7928
Zero-point vibrational energy (Hartree): 0.15921
Internal energy at 0 K (Hartree): -419.194038
Internal energy at 298.15 K (Hartree): -419.184912
Enthalpy at 298.15 K (Hartree): -419.183967
Free energy at 298.15 K (Hartree): -419.228103
Heat capacity at 298.15 K (cal/mol K): 33.479
Atomization energy at 0 K (kcal/mol): -1806.206217875
Atomization energy at 298.15 K (kcal/mol): -1817.3658379311
Atomization enthalpy at 298.15 K (kcal/mol): -1828.03411844
Atomization free energy at 298.15 K (kcal/mol): -1677.711199945