Molecule SMILES: OCC12CC1(O)COC2
Rotational constants A, B, C (GHz): 2.44723, 1.47677, 1.10513
Dipole moment mu (Debye): 2.1087
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1133.1023
Zero-point vibrational energy (Hartree): 0.158738
Internal energy at 0 K (Hartree): -460.139416
Internal energy at 298.15 K (Hartree): -460.130534
Enthalpy at 298.15 K (Hartree): -460.12959
Free energy at 298.15 K (Hartree): -460.17287
Heat capacity at 298.15 K (cal/mol K): 33.629
Atomization energy at 0 K (kcal/mol): -1796.1296783531
Atomization energy at 298.15 K (kcal/mol): -1807.442410605
Atomization enthalpy at 298.15 K (kcal/mol): -1818.111318623
Atomization free energy at 298.15 K (kcal/mol): -1667.3554189181