Molecule SMILES: OCCC1CC2(O)CC12
Rotational constants A, B, C (GHz): 4.75538, 0.74684, 0.70707
Dipole moment mu (Debye): 1.4026
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1620.3393
Zero-point vibrational energy (Hartree): 0.181353
Internal energy at 0 K (Hartree): -424.184825
Internal energy at 298.15 K (Hartree): -424.175258
Enthalpy at 298.15 K (Hartree): -424.174313
Free energy at 298.15 K (Hartree): -424.219486
Heat capacity at 298.15 K (cal/mol K): 35.886
Atomization energy at 0 K (kcal/mol): -1960.9574673831
Atomization energy at 298.15 K (kcal/mol): -1973.618088967
Atomization enthalpy at 298.15 K (kcal/mol): -1985.472361486
Atomization free energy at 298.15 K (kcal/mol): -1819.825673211