Molecule SMILES: CC(C)(C)COC(=O)N
Rotational constants A, B, C (GHz): 3.15376, 0.85191, 0.79183
Dipole moment mu (Debye): 2.4515
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 1565.7843
Zero-point vibrational energy (Hartree): 0.191439
Internal energy at 0 K (Hartree): -441.546915
Internal energy at 298.15 K (Hartree): -441.535852
Enthalpy at 298.15 K (Hartree): -441.534908
Free energy at 298.15 K (Hartree): -441.583758
Heat capacity at 298.15 K (cal/mol K): 40.298
Atomization energy at 0 K (kcal/mol): -2039.2254099351
Atomization energy at 298.15 K (kcal/mol): -2051.83520329
Atomization enthalpy at 298.15 K (kcal/mol): -2064.283099323
Atomization free energy at 298.15 K (kcal/mol): -1892.469252596