Molecule SMILES: CC1COC(C)C(=O)N1
Rotational constants A, B, C (GHz): 2.43845, 1.46912, 1.11
Dipole moment mu (Debye): 3.3983
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1172.0488
Zero-point vibrational energy (Hartree): 0.171512
Internal energy at 0 K (Hartree): -440.332793
Internal energy at 298.15 K (Hartree): -440.323805
Enthalpy at 298.15 K (Hartree): -440.32286
Free energy at 298.15 K (Hartree): -440.366521
Heat capacity at 298.15 K (cal/mol K): 33.983
Atomization energy at 0 K (kcal/mol): -1905.2045477511
Atomization energy at 298.15 K (kcal/mol): -1917.339316793
Atomization enthalpy at 298.15 K (kcal/mol): -1928.600593307
Atomization free energy at 298.15 K (kcal/mol): -1769.864661649