Molecule SMILES: COCC12CCCC1O2
Rotational constants A, B, C (GHz): 4.11233, 0.95995, 0.87094
Dipole moment mu (Debye): 2.3245
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3352
Electronic spatial extent r2 (Bohr^2): 1417.5327
Zero-point vibrational energy (Hartree): 0.182474
Internal energy at 0 K (Hartree): -424.215826
Internal energy at 298.15 K (Hartree): -424.206868
Enthalpy at 298.15 K (Hartree): -424.205924
Free energy at 298.15 K (Hartree): -424.249877
Heat capacity at 298.15 K (cal/mol K): 33.368
Atomization energy at 0 K (kcal/mol): -1980.4108738921
Atomization energy at 298.15 K (kcal/mol): -1993.4536484571
Atomization enthalpy at 298.15 K (kcal/mol): -2005.308548485
Atomization free energy at 298.15 K (kcal/mol): -1838.8962992301