Molecule SMILES: CC1(N)CC2OC12C#N
Rotational constants A, B, C (GHz): 2.33131, 1.59994, 1.2802
Dipole moment mu (Debye): 5.1934
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1047.5983
Zero-point vibrational energy (Hartree): 0.134823
Internal energy at 0 K (Hartree): -417.975088
Internal energy at 298.15 K (Hartree): -417.966442
Enthalpy at 298.15 K (Hartree): -417.965498
Free energy at 298.15 K (Hartree): -418.007935
Heat capacity at 298.15 K (cal/mol K): 32.915
Atomization energy at 0 K (kcal/mol): -1669.1557422391
Atomization energy at 298.15 K (kcal/mol): -1678.839461127
Atomization enthalpy at 298.15 K (kcal/mol): -1688.322377135
Atomization free energy at 298.15 K (kcal/mol): -1553.267380119