Molecule SMILES: CC12OCC1C2OC=O
Rotational constants A, B, C (GHz): 2.87799, 1.23646, 1.13506
Dipole moment mu (Debye): 4.8614
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1142.1382
Zero-point vibrational energy (Hartree): 0.134176
Internal energy at 0 K (Hartree): -458.93879
Internal energy at 298.15 K (Hartree): -458.930301
Enthalpy at 298.15 K (Hartree): -458.929357
Free energy at 298.15 K (Hartree): -458.972209
Heat capacity at 298.15 K (cal/mol K): 30.929
Atomization energy at 0 K (kcal/mol): -1670.5776776331
Atomization energy at 298.15 K (kcal/mol): -1680.359915434
Atomization enthalpy at 298.15 K (kcal/mol): -1689.842831442
Atomization free energy at 298.15 K (kcal/mol): -1555.1524171551