Molecule SMILES: OCC1C2CC1(O)C2O
Rotational constants A, B, C (GHz): 2.45182, 1.2793, 1.22069
Dipole moment mu (Debye): 1.1145
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1137.531
Zero-point vibrational energy (Hartree): 0.158705
Internal energy at 0 K (Hartree): -460.097504
Internal energy at 298.15 K (Hartree): -460.088656
Enthalpy at 298.15 K (Hartree): -460.087712
Free energy at 298.15 K (Hartree): -460.130786
Heat capacity at 298.15 K (cal/mol K): 34.263
Atomization energy at 0 K (kcal/mol): -1769.8295211451
Atomization energy at 298.15 K (kcal/mol): -1781.163588703
Atomization enthalpy at 298.15 K (kcal/mol): -1791.832496721
Atomization free energy at 298.15 K (kcal/mol): -1640.947330162