Molecule SMILES: CC12CC1(N)C(O2)C#N
Rotational constants A, B, C (GHz): 2.82042, 1.34319, 1.10681
Dipole moment mu (Debye): 5.7811
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1132.1251
Zero-point vibrational energy (Hartree): 0.134479
Internal energy at 0 K (Hartree): -417.973031
Internal energy at 298.15 K (Hartree): -417.96399
Enthalpy at 298.15 K (Hartree): -417.963046
Free energy at 298.15 K (Hartree): -418.006627
Heat capacity at 298.15 K (cal/mol K): 33.376
Atomization energy at 0 K (kcal/mol): -1667.864956226
Atomization energy at 298.15 K (kcal/mol): -1677.3008090591
Atomization enthalpy at 298.15 K (kcal/mol): -1686.7837250671
Atomization free energy at 298.15 K (kcal/mol): -1552.446598347