Molecule SMILES: CC12CC1C(=O)C1CN21
Rotational constants A, B, C (GHz): 2.64553, 1.67848, 1.31796
Dipole moment mu (Debye): 2.6165
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1018.1241
Zero-point vibrational energy (Hartree): 0.147918
Internal energy at 0 K (Hartree): -401.928556
Internal energy at 298.15 K (Hartree): -401.920917
Enthalpy at 298.15 K (Hartree): -401.919973
Free energy at 298.15 K (Hartree): -401.960363
Heat capacity at 298.15 K (cal/mol K): 30.499
Atomization energy at 0 K (kcal/mol): -1788.5606647951
Atomization energy at 298.15 K (kcal/mol): -1799.765465499
Atomization enthalpy at 298.15 K (kcal/mol): -1809.841377512
Atomization free energy at 298.15 K (kcal/mol): -1665.642319348