Molecule SMILES: COC(C1CN1)C(C)=O
Rotational constants A, B, C (GHz): 2.0288, 1.35824, 1.06022
Dipole moment mu (Debye): 2.8316
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1248.5837
Zero-point vibrational energy (Hartree): 0.168536
Internal energy at 0 K (Hartree): -440.260639
Internal energy at 298.15 K (Hartree): -440.250404
Enthalpy at 298.15 K (Hartree): -440.24946
Free energy at 298.15 K (Hartree): -440.296703
Heat capacity at 298.15 K (cal/mol K): 35.793
Atomization energy at 0 K (kcal/mol): -1859.9272633651
Atomization energy at 298.15 K (kcal/mol): -1871.2795286841
Atomization enthalpy at 298.15 K (kcal/mol): -1882.541432707
Atomization free energy at 298.15 K (kcal/mol): -1726.0532382871