Molecule SMILES: OCC1C(O)C2CC12O
Rotational constants A, B, C (GHz): 2.54426, 1.39895, 1.07084
Dipole moment mu (Debye): 3.0373
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1152.5088
Zero-point vibrational energy (Hartree): 0.158444
Internal energy at 0 K (Hartree): -460.116542
Internal energy at 298.15 K (Hartree): -460.107592
Enthalpy at 298.15 K (Hartree): -460.106648
Free energy at 298.15 K (Hartree): -460.149721
Heat capacity at 298.15 K (cal/mol K): 34.622
Atomization energy at 0 K (kcal/mol): -1781.7760374871
Atomization energy at 298.15 K (kcal/mol): -1793.0460991271
Atomization enthalpy at 298.15 K (kcal/mol): -1803.7150071451
Atomization free energy at 298.15 K (kcal/mol): -1652.829213077