Molecule SMILES: OCC1(O)C2CC1O2
Rotational constants A, B, C (GHz): 3.94456, 1.77253, 1.49656
Dipole moment mu (Debye): 1.3809
Isotropic polarizability alpha (Bohr^3): 60.19
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 857.7039
Zero-point vibrational energy (Hartree): 0.130192
Internal energy at 0 K (Hartree): -420.794597
Internal energy at 298.15 K (Hartree): -420.787547
Enthalpy at 298.15 K (Hartree): -420.786603
Free energy at 298.15 K (Hartree): -420.825748
Heat capacity at 298.15 K (cal/mol K): 27.813
Atomization energy at 0 K (kcal/mol): -1483.9433233441
Atomization energy at 298.15 K (kcal/mol): -1493.739366343
Atomization enthalpy at 298.15 K (kcal/mol): -1502.629913855
Atomization free energy at 298.15 K (kcal/mol): -1376.221990859