Molecule SMILES: CC12CN1C(=O)C1CC21
Rotational constants A, B, C (GHz): 2.61176, 1.74556, 1.33349
Dipole moment mu (Debye): 4.2441
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1007.3505
Zero-point vibrational energy (Hartree): 0.148406
Internal energy at 0 K (Hartree): -401.942445
Internal energy at 298.15 K (Hartree): -401.93488
Enthalpy at 298.15 K (Hartree): -401.933936
Free energy at 298.15 K (Hartree): -401.97414
Heat capacity at 298.15 K (cal/mol K): 30.241
Atomization energy at 0 K (kcal/mol): -1797.276137296
Atomization energy at 298.15 K (kcal/mol): -1808.5273736661
Atomization enthalpy at 298.15 K (kcal/mol): -1818.603285679
Atomization free energy at 298.15 K (kcal/mol): -1674.287510841