Molecule SMILES: CC(C)(C)NC(=O)NC
Rotational constants A, B, C (GHz): 3.27551, 0.89852, 0.84111
Dipole moment mu (Debye): 3.4304
Isotropic polarizability alpha (Bohr^3): 84.24
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1537.3355
Zero-point vibrational energy (Hartree): 0.203301
Internal energy at 0 K (Hartree): -421.659457
Internal energy at 298.15 K (Hartree): -421.647956
Enthalpy at 298.15 K (Hartree): -421.647012
Free energy at 298.15 K (Hartree): -421.695954
Heat capacity at 298.15 K (cal/mol K): 41.722
Atomization energy at 0 K (kcal/mol): -2097.575589318
Atomization energy at 298.15 K (kcal/mol): -2110.799086475
Atomization enthalpy at 298.15 K (kcal/mol): -2123.839978513
Atomization free energy at 298.15 K (kcal/mol): -1943.864749732