Molecule SMILES: CC(C)NC(=O)COC
Rotational constants A, B, C (GHz): 2.34157, 0.94496, 0.80993
Dipole moment mu (Debye): 2.9526
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1566.6363
Zero-point vibrational energy (Hartree): 0.191904
Internal energy at 0 K (Hartree): -441.516335
Internal energy at 298.15 K (Hartree): -441.50525
Enthalpy at 298.15 K (Hartree): -441.504306
Free energy at 298.15 K (Hartree): -441.553906
Heat capacity at 298.15 K (cal/mol K): 38.903
Atomization energy at 0 K (kcal/mol): -2020.0361847151
Atomization energy at 298.15 K (kcal/mol): -2032.632172872
Atomization enthalpy at 298.15 K (kcal/mol): -2045.080068905
Atomization free energy at 298.15 K (kcal/mol): -1873.736853928