Molecule SMILES: CC(=O)NCC(C)(C)C
Rotational constants A, B, C (GHz): 3.01007, 0.88177, 0.82615
Dipole moment mu (Debye): 3.3328
Isotropic polarizability alpha (Bohr^3): 86.87
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1569.5701
Zero-point vibrational energy (Hartree): 0.214213
Internal energy at 0 K (Hartree): -405.602503
Internal energy at 298.15 K (Hartree): -405.590816
Enthalpy at 298.15 K (Hartree): -405.589872
Free energy at 298.15 K (Hartree): -405.640538
Heat capacity at 298.15 K (cal/mol K): 42.018
Atomization energy at 0 K (kcal/mol): -2210.440613076
Atomization energy at 298.15 K (kcal/mol): -2224.436573812
Atomization enthalpy at 298.15 K (kcal/mol): -2238.070461855
Atomization free energy at 298.15 K (kcal/mol): -2051.317508365