Molecule SMILES: CC1OC1C(O)C(C)=O
Rotational constants A, B, C (GHz): 2.7437, 1.11414, 0.91043
Dipole moment mu (Debye): 1.9266
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1327.4011
Zero-point vibrational energy (Hartree): 0.155575
Internal energy at 0 K (Hartree): -460.16492
Internal energy at 298.15 K (Hartree): -460.15485
Enthalpy at 298.15 K (Hartree): -460.153906
Free energy at 298.15 K (Hartree): -460.200804
Heat capacity at 298.15 K (cal/mol K): 35.743
Atomization energy at 0 K (kcal/mol): -1812.1336678891
Atomization energy at 298.15 K (kcal/mol): -1822.700919449
Atomization enthalpy at 298.15 K (kcal/mol): -1833.369827467
Atomization free energy at 298.15 K (kcal/mol): -1684.884255324