Molecule SMILES: OCC1C2CC1(O)C2=O
Rotational constants A, B, C (GHz): 2.84628, 1.29024, 1.13698
Dipole moment mu (Debye): 1.2235
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1111.9396
Zero-point vibrational energy (Hartree): 0.135066
Internal energy at 0 K (Hartree): -458.91569
Internal energy at 298.15 K (Hartree): -458.907134
Enthalpy at 298.15 K (Hartree): -458.90619
Free energy at 298.15 K (Hartree): -458.948995
Heat capacity at 298.15 K (cal/mol K): 32.06
Atomization energy at 0 K (kcal/mol): -1656.0822197331
Atomization energy at 298.15 K (kcal/mol): -1665.8224144311
Atomization enthalpy at 298.15 K (kcal/mol): -1675.305330439
Atomization free energy at 298.15 K (kcal/mol): -1540.5854232291