Molecule SMILES: CC(CO)C1C(C)N1C
Rotational constants A, B, C (GHz): 2.40378, 1.06249, 0.87409
Dipole moment mu (Debye): 0.6203
Isotropic polarizability alpha (Bohr^3): 85.92
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1458.4924
Zero-point vibrational energy (Hartree): 0.214947
Internal energy at 0 K (Hartree): -405.513354
Internal energy at 298.15 K (Hartree): -405.502139
Enthalpy at 298.15 K (Hartree): -405.501195
Free energy at 298.15 K (Hartree): -405.549519
Heat capacity at 298.15 K (cal/mol K): 40.73
Atomization energy at 0 K (kcal/mol): -2154.4988132351
Atomization energy at 298.15 K (kcal/mol): -2168.790958219
Atomization enthalpy at 298.15 K (kcal/mol): -2182.424846262
Atomization free energy at 298.15 K (kcal/mol): -1994.202266694