Molecule SMILES: CC(C)COCC(=O)N
Rotational constants A, B, C (GHz): 4.27833, 0.63578, 0.58854
Dipole moment mu (Debye): 3.6721
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1933.7249
Zero-point vibrational energy (Hartree): 0.191421
Internal energy at 0 K (Hartree): -441.522444
Internal energy at 298.15 K (Hartree): -441.511135
Enthalpy at 298.15 K (Hartree): -441.510191
Free energy at 298.15 K (Hartree): -441.560366
Heat capacity at 298.15 K (cal/mol K): 39.57
Atomization energy at 0 K (kcal/mol): -2023.8696371961
Atomization energy at 298.15 K (kcal/mol): -2036.3250633371
Atomization enthalpy at 298.15 K (kcal/mol): -2048.7729593701
Atomization free energy at 298.15 K (kcal/mol): -1877.790562068