Molecule SMILES: CC1COC1C(O)C=O
Rotational constants A, B, C (GHz): 2.93109, 1.14659, 0.88913
Dipole moment mu (Debye): 2.3739
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1304.5357
Zero-point vibrational energy (Hartree): 0.157173
Internal energy at 0 K (Hartree): -460.150065
Internal energy at 298.15 K (Hartree): -460.140604
Enthalpy at 298.15 K (Hartree): -460.139659
Free energy at 298.15 K (Hartree): -460.185382
Heat capacity at 298.15 K (cal/mol K): 33.768
Atomization energy at 0 K (kcal/mol): -1802.8120216941
Atomization energy at 298.15 K (kcal/mol): -1813.761426235
Atomization enthalpy at 298.15 K (kcal/mol): -1824.429706744
Atomization free energy at 298.15 K (kcal/mol): -1675.2068115261