Molecule SMILES: CC12CC1(O)C1NC21
Rotational constants A, B, C (GHz): 2.727, 2.45027, 1.86445
Dipole moment mu (Debye): 1.6927
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 800.2819
Zero-point vibrational energy (Hartree): 0.142316
Internal energy at 0 K (Hartree): -363.798474
Internal energy at 298.15 K (Hartree): -363.791185
Enthalpy at 298.15 K (Hartree): -363.790241
Free energy at 298.15 K (Hartree): -363.829447
Heat capacity at 298.15 K (cal/mol K): 28.823
Atomization energy at 0 K (kcal/mol): -1610.7810900051
Atomization energy at 298.15 K (kcal/mol): -1621.316338606
Atomization enthalpy at 298.15 K (kcal/mol): -1630.799882123
Atomization free energy at 298.15 K (kcal/mol): -1496.4665204571