Molecule SMILES: OC1CN2CCC12C#N
Rotational constants A, B, C (GHz): 2.22357, 1.63678, 1.28997
Dipole moment mu (Debye): 3.7137
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1041.0215
Zero-point vibrational energy (Hartree): 0.136725
Internal energy at 0 K (Hartree): -417.968676
Internal energy at 298.15 K (Hartree): -417.960637
Enthalpy at 298.15 K (Hartree): -417.959692
Free energy at 298.15 K (Hartree): -418.001463
Heat capacity at 298.15 K (cal/mol K): 30.466
Atomization energy at 0 K (kcal/mol): -1665.1321545311
Atomization energy at 298.15 K (kcal/mol): -1675.196771382
Atomization enthalpy at 298.15 K (kcal/mol): -1684.679059881
Atomization free energy at 298.15 K (kcal/mol): -1549.206141871