Molecule SMILES: CC(C)(CO)OC(=O)N
Rotational constants A, B, C (GHz): 3.22886, 0.98363, 0.90766
Dipole moment mu (Debye): 3.5847
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1356.981
Zero-point vibrational energy (Hartree): 0.167791
Internal energy at 0 K (Hartree): -477.470201
Internal energy at 298.15 K (Hartree): -477.459372
Enthalpy at 298.15 K (Hartree): -477.458428
Free energy at 298.15 K (Hartree): -477.505719
Heat capacity at 298.15 K (cal/mol K): 39.335
Atomization energy at 0 K (kcal/mol): -1854.7534516601
Atomization energy at 298.15 K (kcal/mol): -1865.732349124
Atomization enthalpy at 298.15 K (kcal/mol): -1876.9942531471
Atomization free energy at 298.15 K (kcal/mol): -1720.2807829961