Molecule SMILES: CC(C)C1=NCC(=O)N1
Rotational constants A, B, C (GHz): 3.67219, 1.03753, 0.87422
Dipole moment mu (Debye): 3.1803
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1353.3879
Zero-point vibrational energy (Hartree): 0.15926
Internal energy at 0 K (Hartree): -419.274681
Internal energy at 298.15 K (Hartree): -419.265555
Enthalpy at 298.15 K (Hartree): -419.264611
Free energy at 298.15 K (Hartree): -419.308891
Heat capacity at 298.15 K (cal/mol K): 33.642
Atomization energy at 0 K (kcal/mol): -1856.810426162
Atomization energy at 298.15 K (kcal/mol): -1867.9700462181
Atomization enthalpy at 298.15 K (kcal/mol): -1878.638954236
Atomization free energy at 298.15 K (kcal/mol): -1728.4063970371