Molecule SMILES: CC12NC(=O)C1C1CC21
Rotational constants A, B, C (GHz): 2.43142, 1.87407, 1.3393
Dipole moment mu (Debye): 3.9437
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 996.706
Zero-point vibrational energy (Hartree): 0.147981
Internal energy at 0 K (Hartree): -401.933948
Internal energy at 298.15 K (Hartree): -401.926298
Enthalpy at 298.15 K (Hartree): -401.925353
Free energy at 298.15 K (Hartree): -401.965661
Heat capacity at 298.15 K (cal/mol K): 30.762
Atomization energy at 0 K (kcal/mol): -1791.944193323
Atomization energy at 298.15 K (kcal/mol): -1803.142091428
Atomization enthalpy at 298.15 K (kcal/mol): -1813.217375932
Atomization free energy at 298.15 K (kcal/mol): -1668.96686203