Molecule SMILES: CC12CC3NC(=O)N1C23
Rotational constants A, B, C (GHz): 2.97032, 1.71749, 1.36502
Dipole moment mu (Debye): 4.8421
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 969.1536
Zero-point vibrational energy (Hartree): 0.137729
Internal energy at 0 K (Hartree): -418.010258
Internal energy at 298.15 K (Hartree): -418.003113
Enthalpy at 298.15 K (Hartree): -418.002169
Free energy at 298.15 K (Hartree): -418.041574
Heat capacity at 298.15 K (cal/mol K): 28.617
Atomization energy at 0 K (kcal/mol): -1691.2252337691
Atomization energy at 298.15 K (kcal/mol): -1701.850843666
Atomization enthalpy at 298.15 K (kcal/mol): -1711.333759674
Atomization free energy at 298.15 K (kcal/mol): -1574.3761553701