Molecule SMILES: CC(O)C(C)N(C)C=O
Rotational constants A, B, C (GHz): 2.15285, 1.16683, 1.00022
Dipole moment mu (Debye): 2.8519
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1333.3527
Zero-point vibrational energy (Hartree): 0.191788
Internal energy at 0 K (Hartree): -441.511143
Internal energy at 298.15 K (Hartree): -441.500121
Enthalpy at 298.15 K (Hartree): -441.499177
Free energy at 298.15 K (Hartree): -441.547457
Heat capacity at 298.15 K (cal/mol K): 39.52
Atomization energy at 0 K (kcal/mol): -2016.778157987
Atomization energy at 298.15 K (kcal/mol): -2029.4136792111
Atomization enthalpy at 298.15 K (kcal/mol): -2041.861575244
Atomization free energy at 298.15 K (kcal/mol): -1869.6900483871