Molecule SMILES: O=CCC1OCCC1=O
Rotational constants A, B, C (GHz): 2.98356, 1.08749, 0.87035
Dipole moment mu (Debye): 2.5821
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1300.5556
Zero-point vibrational energy (Hartree): 0.134186
Internal energy at 0 K (Hartree): -458.991382
Internal energy at 298.15 K (Hartree): -458.982664
Enthalpy at 298.15 K (Hartree): -458.98172
Free energy at 298.15 K (Hartree): -459.026136
Heat capacity at 298.15 K (cal/mol K): 30.706
Atomization energy at 0 K (kcal/mol): -1703.5796309611
Atomization energy at 298.15 K (kcal/mol): -1713.218169201
Atomization enthalpy at 298.15 K (kcal/mol): -1722.701085209
Atomization free energy at 298.15 K (kcal/mol): -1588.992094998