Molecule SMILES: OC1CC2OC2CC1=O
Rotational constants A, B, C (GHz): 2.69722, 1.57972, 1.15661
Dipole moment mu (Debye): 3.3247
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1050.9344
Zero-point vibrational energy (Hartree): 0.136454
Internal energy at 0 K (Hartree): -458.97481
Internal energy at 298.15 K (Hartree): -458.967119
Enthalpy at 298.15 K (Hartree): -458.966175
Free energy at 298.15 K (Hartree): -459.007265
Heat capacity at 298.15 K (cal/mol K): 29.658
Atomization energy at 0 K (kcal/mol): -1693.1805518131
Atomization energy at 298.15 K (kcal/mol): -1703.463541796
Atomization enthalpy at 298.15 K (kcal/mol): -1712.946457804
Atomization free energy at 298.15 K (kcal/mol): -1577.150372659