Molecule SMILES: CN1CC1C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.3921, 1.50842, 1.16363
Dipole moment mu (Debye): 3.799
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1097.3467
Zero-point vibrational energy (Hartree): 0.134547
Internal energy at 0 K (Hartree): -417.954064
Internal energy at 298.15 K (Hartree): -417.945303
Enthalpy at 298.15 K (Hartree): -417.944358
Free energy at 298.15 K (Hartree): -417.987775
Heat capacity at 298.15 K (cal/mol K): 31.911
Atomization energy at 0 K (kcal/mol): -1655.9629930231
Atomization energy at 298.15 K (kcal/mol): -1665.5745483761
Atomization enthalpy at 298.15 K (kcal/mol): -1675.056836875
Atomization free energy at 298.15 K (kcal/mol): -1540.616798679