Molecule SMILES: OC1CC(C=O)C2OC12
Rotational constants A, B, C (GHz): 3.49337, 1.12392, 0.95635
Dipole moment mu (Debye): 3.1136
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1206.8523
Zero-point vibrational energy (Hartree): 0.135217
Internal energy at 0 K (Hartree): -458.954367
Internal energy at 298.15 K (Hartree): -458.946116
Enthalpy at 298.15 K (Hartree): -458.945172
Free energy at 298.15 K (Hartree): -458.987792
Heat capacity at 298.15 K (cal/mol K): 30.476
Atomization energy at 0 K (kcal/mol): -1680.3523853261
Atomization energy at 298.15 K (kcal/mol): -1690.2839702691
Atomization enthalpy at 298.15 K (kcal/mol): -1699.7668862771
Atomization free energy at 298.15 K (kcal/mol): -1564.9308899021