Molecule SMILES: CC1(O)COC(C1)C=O
Rotational constants A, B, C (GHz): 2.88095, 1.32611, 1.21884
Dipole moment mu (Debye): 3.3298
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1110.5528
Zero-point vibrational energy (Hartree): 0.156861
Internal energy at 0 K (Hartree): -460.174492
Internal energy at 298.15 K (Hartree): -460.165184
Enthalpy at 298.15 K (Hartree): -460.16424
Free energy at 298.15 K (Hartree): -460.208764
Heat capacity at 298.15 K (cal/mol K): 34.146
Atomization energy at 0 K (kcal/mol): -1818.1401840371
Atomization energy at 298.15 K (kcal/mol): -1829.1855974551
Atomization enthalpy at 298.15 K (kcal/mol): -1839.8545054731
Atomization free energy at 298.15 K (kcal/mol): -1689.879226964