Molecule SMILES: OC1CCC2(O)COC12
Rotational constants A, B, C (GHz): 2.6819, 1.48768, 1.25912
Dipole moment mu (Debye): 3.6076
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1061.7094
Zero-point vibrational energy (Hartree): 0.15929
Internal energy at 0 K (Hartree): -460.146799
Internal energy at 298.15 K (Hartree): -460.138373
Enthalpy at 298.15 K (Hartree): -460.137429
Free energy at 298.15 K (Hartree): -460.179461
Heat capacity at 298.15 K (cal/mol K): 32.646
Atomization energy at 0 K (kcal/mol): -1800.7625773001
Atomization energy at 298.15 K (kcal/mol): -1812.361453656
Atomization enthalpy at 298.15 K (kcal/mol): -1823.030361674
Atomization free energy at 298.15 K (kcal/mol): -1671.491330737