Molecule SMILES: CC(C)N(C=O)C(C)C
Rotational constants A, B, C (GHz): 2.10837, 1.11815, 1.07382
Dipole moment mu (Debye): 3.7944
Isotropic polarizability alpha (Bohr^3): 86.19
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1383.5213
Zero-point vibrational energy (Hartree): 0.214816
Internal energy at 0 K (Hartree): -405.58502
Internal energy at 298.15 K (Hartree): -405.573683
Enthalpy at 298.15 K (Hartree): -405.572739
Free energy at 298.15 K (Hartree): -405.622341
Heat capacity at 298.15 K (cal/mol K): 41.068
Atomization energy at 0 K (kcal/mol): -2199.469873229
Atomization energy at 298.15 K (kcal/mol): -2213.6854621151
Atomization enthalpy at 298.15 K (kcal/mol): -2227.319350158
Atomization free energy at 298.15 K (kcal/mol): -2039.898727092