Molecule SMILES: OC1C2OC(=O)CC12O
Rotational constants A, B, C (GHz): 2.62123, 1.54752, 1.29457
Dipole moment mu (Debye): 3.8711
Isotropic polarizability alpha (Bohr^3): 60.55
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 990.0951
Zero-point vibrational energy (Hartree): 0.111404
Internal energy at 0 K (Hartree): -494.911522
Internal energy at 298.15 K (Hartree): -494.903559
Enthalpy at 298.15 K (Hartree): -494.902614
Free energy at 298.15 K (Hartree): -494.94389
Heat capacity at 298.15 K (cal/mol K): 30.219
Atomization energy at 0 K (kcal/mol): -1517.1335293721
Atomization energy at 298.15 K (kcal/mol): -1525.46810391
Atomization enthalpy at 298.15 K (kcal/mol): -1533.764400399
Atomization free energy at 298.15 K (kcal/mol): -1414.1636950351