Molecule SMILES: OCC(=O)C1CC2OC12
Rotational constants A, B, C (GHz): 3.27765, 1.11524, 1.01662
Dipole moment mu (Debye): 4.2517
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1200.3705
Zero-point vibrational energy (Hartree): 0.134562
Internal energy at 0 K (Hartree): -458.928571
Internal energy at 298.15 K (Hartree): -458.920245
Enthalpy at 298.15 K (Hartree): -458.919301
Free energy at 298.15 K (Hartree): -458.96241
Heat capacity at 298.15 K (cal/mol K): 30.713
Atomization energy at 0 K (kcal/mol): -1664.1651631621
Atomization energy at 298.15 K (kcal/mol): -1674.04968493
Atomization enthalpy at 298.15 K (kcal/mol): -1683.532600938
Atomization free energy at 298.15 K (kcal/mol): -1549.003456464