Molecule SMILES: OCC1CC2(O)CC12
Rotational constants A, B, C (GHz): 5.08668, 1.24811, 1.13124
Dipole moment mu (Debye): 2.0631
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1068.4546
Zero-point vibrational energy (Hartree): 0.153116
Internal energy at 0 K (Hartree): -384.896571
Internal energy at 298.15 K (Hartree): -384.888411
Enthalpy at 298.15 K (Hartree): -384.887467
Free energy at 298.15 K (Hartree): -384.928912
Heat capacity at 298.15 K (cal/mol K): 30.956
Atomization energy at 0 K (kcal/mol): -1684.2661589591
Atomization energy at 298.15 K (kcal/mol): -1695.143399965
Atomization enthalpy at 298.15 K (kcal/mol): -1705.219939487
Atomization free energy at 298.15 K (kcal/mol): -1564.176624084