Molecule SMILES: C1CC12CC(=O)N2
Rotational constants A, B, C (GHz): 7.88001, 1.82132, 1.69926
Dipole moment mu (Debye): 3.7355
Isotropic polarizability alpha (Bohr^3): 58.95
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 740.9905
Zero-point vibrational energy (Hartree): 0.113406
Internal energy at 0 K (Hartree): -324.580266
Internal energy at 298.15 K (Hartree): -324.573809
Enthalpy at 298.15 K (Hartree): -324.572865
Free energy at 298.15 K (Hartree): -324.610643
Heat capacity at 298.15 K (cal/mol K): 24.278
Atomization energy at 0 K (kcal/mol): -1378.044276995
Atomization energy at 298.15 K (kcal/mol): -1386.435327343
Atomization enthalpy at 298.15 K (kcal/mol): -1394.140510354
Atomization free energy at 298.15 K (kcal/mol): -1285.85379226