Molecule SMILES: CC(O)C1(COC1)C=O
Rotational constants A, B, C (GHz): 1.99469, 1.45118, 1.17497
Dipole moment mu (Debye): 2.7966
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1157.3403
Zero-point vibrational energy (Hartree): 0.156322
Internal energy at 0 K (Hartree): -460.14117
Internal energy at 298.15 K (Hartree): -460.131277
Enthalpy at 298.15 K (Hartree): -460.130333
Free energy at 298.15 K (Hartree): -460.176695
Heat capacity at 298.15 K (cal/mol K): 34.819
Atomization energy at 0 K (kcal/mol): -1797.2303291391
Atomization energy at 298.15 K (kcal/mol): -1807.9086497921
Atomization enthalpy at 298.15 K (kcal/mol): -1818.5775578101
Atomization free energy at 298.15 K (kcal/mol): -1669.7556408431