Molecule SMILES: CCC1OC1C(=O)C=O
Rotational constants A, B, C (GHz): 3.43311, 0.90408, 0.85207
Dipole moment mu (Debye): 1.7886
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.1056
HOMO-LUMO gap (Hartree): 0.1503
Electronic spatial extent r2 (Bohr^2): 1413.5619
Zero-point vibrational energy (Hartree): 0.132537
Internal energy at 0 K (Hartree): -458.957865
Internal energy at 298.15 K (Hartree): -458.948364
Enthalpy at 298.15 K (Hartree): -458.94742
Free energy at 298.15 K (Hartree): -458.993339
Heat capacity at 298.15 K (cal/mol K): 32.794
Atomization energy at 0 K (kcal/mol): -1682.5474118081
Atomization energy at 298.15 K (kcal/mol): -1691.6946105011
Atomization enthalpy at 298.15 K (kcal/mol): -1701.177526509
Atomization free energy at 298.15 K (kcal/mol): -1568.4116823251