Molecule SMILES: C1CC2COCC1O2
Rotational constants A, B, C (GHz): 3.00823, 2.54166, 2.12906
Dipole moment mu (Debye): 0.7044
Isotropic polarizability alpha (Bohr^3): 65.89
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 749.9238
Zero-point vibrational energy (Hartree): 0.157844
Internal energy at 0 K (Hartree): -384.952365
Internal energy at 298.15 K (Hartree): -384.946194
Enthalpy at 298.15 K (Hartree): -384.94525
Free energy at 298.15 K (Hartree): -384.982406
Heat capacity at 298.15 K (cal/mol K): 25.184
Atomization energy at 0 K (kcal/mol): -1719.277396105
Atomization energy at 298.15 K (kcal/mol): -1731.402752512
Atomization enthalpy at 298.15 K (kcal/mol): -1741.479292034
Atomization free energy at 298.15 K (kcal/mol): -1597.7445905301