Molecule SMILES: CC(OC(C)=O)C1CO1
Rotational constants A, B, C (GHz): 2.7882, 1.08119, 0.89425
Dipole moment mu (Debye): 1.1638
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1351.7072
Zero-point vibrational energy (Hartree): 0.156099
Internal energy at 0 K (Hartree): -460.180775
Internal energy at 298.15 K (Hartree): -460.170757
Enthalpy at 298.15 K (Hartree): -460.169813
Free energy at 298.15 K (Hartree): -460.21705
Heat capacity at 298.15 K (cal/mol K): 34.746
Atomization energy at 0 K (kcal/mol): -1822.0828230841
Atomization energy at 298.15 K (kcal/mol): -1832.682705112
Atomization enthalpy at 298.15 K (kcal/mol): -1843.35161313
Atomization free energy at 298.15 K (kcal/mol): -1695.078766538