Molecule SMILES: CC(O)C1OCC1O
Rotational constants A, B, C (GHz): 2.99405, 1.82321, 1.25037
Dipole moment mu (Debye): 3.5128
Isotropic polarizability alpha (Bohr^3): 63.85
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0453
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 983.1794
Zero-point vibrational energy (Hartree): 0.152502
Internal energy at 0 K (Hartree): -422.051464
Internal energy at 298.15 K (Hartree): -422.042785
Enthalpy at 298.15 K (Hartree): -422.041841
Free energy at 298.15 K (Hartree): -422.084657
Heat capacity at 298.15 K (cal/mol K): 31.706
Atomization energy at 0 K (kcal/mol): -1644.7870577331
Atomization energy at 298.15 K (kcal/mol): -1655.337994059
Atomization enthalpy at 298.15 K (kcal/mol): -1665.414533581
Atomization free energy at 298.15 K (kcal/mol): -1524.9761368541