Molecule SMILES: OC1C2OC2CCC1=O
Rotational constants A, B, C (GHz): 2.39782, 1.82122, 1.24003
Dipole moment mu (Debye): 4.0619
Isotropic polarizability alpha (Bohr^3): 67.45
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1011.8649
Zero-point vibrational energy (Hartree): 0.136523
Internal energy at 0 K (Hartree): -458.972675
Internal energy at 298.15 K (Hartree): -458.964908
Enthalpy at 298.15 K (Hartree): -458.963964
Free energy at 298.15 K (Hartree): -459.005163
Heat capacity at 298.15 K (cal/mol K): 29.687
Atomization energy at 0 K (kcal/mol): -1691.8408200981
Atomization energy at 298.15 K (kcal/mol): -1702.076119397
Atomization enthalpy at 298.15 K (kcal/mol): -1711.559035405
Atomization free energy at 298.15 K (kcal/mol): -1575.831348741