Molecule SMILES: O=CCC1(CO1)C1CO1
Rotational constants A, B, C (GHz): 3.60898, 0.97834, 0.86439
Dipole moment mu (Debye): 2.2571
Isotropic polarizability alpha (Bohr^3): 68.57
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1321.7251
Zero-point vibrational energy (Hartree): 0.132843
Internal energy at 0 K (Hartree): -458.917281
Internal energy at 298.15 K (Hartree): -458.908353
Enthalpy at 298.15 K (Hartree): -458.907408
Free energy at 298.15 K (Hartree): -458.952125
Heat capacity at 298.15 K (cal/mol K): 31.512
Atomization energy at 0 K (kcal/mol): -1657.0805865521
Atomization energy at 298.15 K (kcal/mol): -1666.587347902
Atomization enthalpy at 298.15 K (kcal/mol): -1676.069636401
Atomization free energy at 298.15 K (kcal/mol): -1542.5495263991