Molecule SMILES: CC1OC2C1OCC2=O
Rotational constants A, B, C (GHz): 2.97839, 1.49245, 1.253
Dipole moment mu (Debye): 2.6657
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1032.8412
Zero-point vibrational energy (Hartree): 0.135419
Internal energy at 0 K (Hartree): -458.958294
Internal energy at 298.15 K (Hartree): -458.950307
Enthalpy at 298.15 K (Hartree): -458.949362
Free energy at 298.15 K (Hartree): -458.99132
Heat capacity at 298.15 K (cal/mol K): 29.488
Atomization energy at 0 K (kcal/mol): -1682.8166131691
Atomization energy at 298.15 K (kcal/mol): -1692.9138604881
Atomization enthalpy at 298.15 K (kcal/mol): -1702.3961489871
Atomization free energy at 298.15 K (kcal/mol): -1567.144741654